2-[(1-{2-[6-amino-2-(2-aminopropanamido)hexanamido]-5-carbamimidamidopentanoyl}pyrrolidin-2-yl)formamido]-N-{4-carbamimidamido-1-[(1-{[1-({1-[(2-carbamoyl-1-{[1-({1-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}ethyl)carbamoyl]butyl}pentanediamide

• ChemBase ID: 105281
• Molecular Formular: C62H105N23O18
• Molecular Mass: 1460.6404
• Monoisotopic Mass: 1459.80079364
• SMILES: CC(C)C(NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(C)N)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CO)Cc1ccccc1)C(C)C)CC(=O)N)CO)C(O)C)C)CCCNC(=N)N)CCC(=O)N)CCCNC(=N)N)NC(=O)C(N)C
• InChI: InChI=1S/C62H105N23O18/c1-30(2)46(58(101)80-39(26-34-14-7-6-8-15-34)54(97)81-41(28-86)48(67)91)83-55(98)40(27-45(66)90)79-56(99)42(29-87)82-59(102)47(33(5)88)84-50(93)32(4)74-51(94)36(17-11-23-72-61(68)69)76-53(96)37(20-21-44(65)89)77-57(100)43-19-13-25-85(43)60(103)38(18-12-24-73-62(70)71)78-52(95)35(16-9-10-22-63)75-49(92)31(3)64/h6-8,14-15,30-33,35-43,46-47,86-88H,9-13,16-29,63-64H2,1-5H3,(H2,65,89)(H2,66,90)(H2,67,91)(H,74,94)(H,75,92)(H,76,96)(H,77,100)(H,78,95)(H,79,99)(H,80,101)(H,81,97)(H,82,102)(H,83,98)(H,84,93)(H4,68,69,72)(H4,70,71,73)
• InChIKey: RLOKBRYNMGQKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-{2-[6-amino-2-(2-aminopropanamido)hexanamido]-5-carbamimidamidopentanoyl}pyrrolidin-2-yl)formamido]-N-{4-carbamimidamido-1-[(1-{[1-({1-[(2-carbamoyl-1-{[1-({1-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}ethyl)carbamoyl]butyl}pentanediamide
• IUPAC Traditional name: 2-[(1-{2-[6-amino-2-(2-aminopropanamido)hexanamido]-5-carbamimidamidopentanoyl}pyrrolidin-2-yl)formamido]-N-{4-carbamimidamido-1-[(1-{[1-({1-[(2-carbamoyl-1-{[1-({1-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]-2-phenylethyl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}ethyl)carbamoyl]butyl}pentanediamide
• Synonyms: MYOSIN LIGHT CHAIN KINASE SUBSTRATE; MYOSIN LIGHT CHAIN KINASE SUBSTRATE SKELETAL MUSCLE

Database IDs

• PubChem SID: 162105889
• PubChem CID: 44134835

CALCULATED PROPERTIES

• Acid pKa: 11.294886
• H Acceptors: 26
• H Donor: 25
• LogD (pH = 5.5): -22.603317
• LogD (pH = 7.4): -20.483345
• Log P: -12.931759
• Molar Refractivity: 384.8759 cm^3
• Polarizability: 142.38548 Å^3
• Polar Surface Area: 706.21 Å^2
• Rotatable Bonds: 47
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02159632

Skeletal muscle
Ala-Lys-Arg-Pro-Gln-Arg-Ala-Thr-Ser-Asn-Val-Phe-Ser

MP Biomedicals - 02159633

Smooth muscle
Lys-Lys-Arg-Ala-Ala-Arg-Ala-Thr-Ser-Asn-Val-Phe-Ala