(4S)-5-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-4-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-5-oxopentanoic acid

• ChemBase ID: 133446
• Molecular Formular: C47H74N12O15
• Molecular Mass: 1047.16186
• Monoisotopic Mass: 1046.53965973
• SMILES: C[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N)C(C)C)C)CC(=O)O)CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N)CCC(=O)O
• InChI: InChI=1S/C47H74N12O15/c1-24(2)19-32(45(72)57-33(21-38(65)66)44(71)53-26(5)41(68)51-23-36(62)58-39(25(3)4)40(50)67)56-43(70)30(9-6-7-17-48)55-46(73)34-10-8-18-59(34)47(74)31(15-16-37(63)64)54-35(61)22-52-42(69)29(49)20-27-11-13-28(60)14-12-27/h11-14,24-26,29-34,39,60H,6-10,15-23,48-49H2,1-5H3,(H2,50,67)(H,51,68)(H,52,69)(H,53,71)(H,54,61)(H,55,73)(H,56,70)(H,57,72)(H,58,62)(H,63,64)(H,65,66)/t26-,29-,30-,31-,32-,33-,34-,39-/m0/s1
• InChIKey: KBSORCBSCSOBHH-IHJZLXGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-5-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-4-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-5-oxopentanoic acid
• IUPAC Traditional name: (4S)-5-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}pyrrolidin-1-yl]-4-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}-5-oxopentanoic acid
• Synonyms: Tyr-Gly-Glu-Pro-Lys-Leu-Asp-Ala-Gly-Val-NH2; Pneumadin Rat

Database IDs

• CAS Number: 130918-90-0
• MDL Number: MFCD00214121
• PubChem SID: 162227723
• PubChem CID: 164313

CALCULATED PROPERTIES

• Acid pKa: 3.3834348
• H Acceptors: 17
• H Donor: 14
• LogD (pH = 5.5): -9.236173
• LogD (pH = 7.4): -9.381247
• Log P: -9.233591
• Molar Refractivity: 260.1045 cm^3
• Polarizability: 102.287834 Å^3
• Polar Surface Area: 443.07 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)