(4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S,2R)-1-[({[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}butanoic acid

• ChemBase ID: 106602
• Molecular Formular: C75H117N21O23S
• Molecular Mass: 1712.92338
• Monoisotopic Mass: 1711.83519011
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)O
• Canonical SMILES: SC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)N)N)Cc1ccc(cc1)O)CC(C)C)CCC(=O)O)CC(C)C)Cc1ccc(cc1)O)CCC(=O)O)CCCNC(=N)N)CCCNC(=N)N
• InChI: InChI=1S/C75H117N21O23S/c1-36(2)29-49(90-63(108)48(23-25-58(104)105)87-66(111)50(30-37(3)4)92-69(114)54-13-10-28-96(54)72(117)52(32-41-16-20-43(99)21-17-41)93-61(106)44(76)33-55(77)100)67(112)91-51(31-40-14-18-42(98)19-15-40)68(113)88-47(22-24-57(102)103)62(107)86-45(11-8-26-82-74(78)79)64(109)94-59(38(5)6)71(116)89-46(12-9-27-83-75(80)81)65(110)95-60(39(7)97)70(115)84-34-56(101)85-53(35-120)73(118)119/h14-21,36-39,44-54,59-60,97-99,120H,8-13,22-35,76H2,1-7H3,(H2,77,100)(H,84,115)(H,85,101)(H,86,107)(H,87,111)(H,88,113)(H,89,116)(H,90,108)(H,91,112)(H,92,114)(H,93,106)(H,94,109)(H,95,110)(H,102,103)(H,104,105)(H,118,119)(H4,78,79,82)(H4,80,81,83)/t39-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,59+,60+/m1/s1
• InChIKey: JXDQYUXRJLWQJQ-AQGXQMKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S,2R)-1-[({[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}butanoic acid
• IUPAC Traditional name: (4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S,2R)-1-[({[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}butanoic acid
• Synonyms: NYPLELYERVRTGC; NYPLELYERVRTGC PROTEIN KINASE C FRAGMENT

Database IDs

• PubChem SID: 162105722
• PubChem CID: 25108763

CALCULATED PROPERTIES

• Acid pKa: 2.8283098
• H Acceptors: 30
• H Donor: 27
• LogD (pH = 5.5): -11.826633
• LogD (pH = 7.4): -12.281515
• Log P: -11.837607
• Molar Refractivity: 448.0801 cm^3
• Polarizability: 166.77228 Å^3
• Polar Surface Area: 735.01 Å^2
• Rotatable Bonds: 53
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03PKS033

PROTEIN KINASE C FRAGMENT