6-amino-2-[2-(2-{2-[2-(2-{[1-(2-{2-[2-(2-{2-[6-amino-2-(3-carboxypropanamido)hexanamido]-3-carboxypropanamido}-3-hydroxypropanamido)-3-hydroxypropanamido]-4-methylpentanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidin-2-yl]formamido}propanamido)-4-methylpentanamido]-3-hydroxybutanamido}-3-phenylpropanamido)-3-carboxypropanamido]hexanoic acid

• ChemBase ID: 131664
• Molecular Formular: C72H109N15O25
• Molecular Mass: 1584.72136
• Monoisotopic Mass: 1583.77190406
• SMILES: CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(cc1)O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)CCC(=O)O
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(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)O)CCCCN)CC(=O)O)Cc1ccccc1)C(O)C)CC(C)C)C)Cc1ccc(cc1)O)CC(C)C)CO)CO)CC(=O)O)NC(=O)CCC(=O)O
• InChI: InChI=1S/C72H109N15O25/c1-37(2)29-46(79-67(106)52(35-88)85-68(107)53(36-89)84-65(104)50(34-58(97)98)80-61(100)44(17-10-12-26-73)76-55(92)24-25-56(93)94)62(101)83-51(32-42-20-22-43(91)23-21-42)71(110)87-28-14-19-54(87)69(108)75-39(5)60(99)78-47(30-38(3)4)66(105)86-59(40(6)90)70(109)82-48(31-41-15-8-7-9-16-41)63(102)81-49(33-57(95)96)64(103)77-45(72(111)112)18-11-13-27-74/h7-9,15-16,20-23,37-40,44-54,59,88-91H,10-14,17-19,24-36,73-74H2,1-6H3,(H,75,108)(H,76,92)(H,77,103)(H,78,99)(H,79,106)(H,80,100)(H,81,102)(H,82,109)(H,83,101)(H,84,104)(H,85,107)(H,86,105)(H,93,94)(H,95,96)(H,97,98)(H,111,112)
• InChIKey: OVPKBGRKANDZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[2-(2-{2-[2-(2-{[1-(2-{2-[2-(2-{2-[6-amino-2-(3-carboxypropanamido)hexanamido]-3-carboxypropanamido}-3-hydroxypropanamido)-3-hydroxypropanamido]-4-methylpentanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidin-2-yl]formamido}propanamido)-4-methylpentanamido]-3-hydroxybutanamido}-3-phenylpropanamido)-3-carboxypropanamido]hexanoic acid
• IUPAC Traditional name: 6-amino-2-[2-(2-{2-[2-(2-{[1-(2-{2-[2-(2-{2-[6-amino-2-(3-carboxypropanamido)hexanamido]-3-carboxypropanamido}-3-hydroxypropanamido)-3-hydroxypropanamido]-4-methylpentanamido}-3-(4-hydroxyphenyl)propanoyl)pyrrolidin-2-yl]formamido}propanamido)-4-methylpentanamido]-3-hydroxybutanamido}-3-phenylpropanamido)-3-carboxypropanamido]hexanoic acid
• Synonyms: N-Succinyl-Lys-Asp-Ser-Ser-Leu-Tyr-Pro-Ala-Leu-Thr-Phe-Asp-Lys

Database IDs

• CAS Number: 120944-74-3
• MDL Number: MFCD00211003
• PubChem SID: 162225941; 24899583
• PubChem CID: 16133095

CALCULATED PROPERTIES

• Acid pKa: 2.9447203
• H Acceptors: 27
• H Donor: 22
• LogD (pH = 5.5): -13.402426
• LogD (pH = 7.4): -16.744183
• Log P: -10.960028
• Molar Refractivity: 390.4035 cm^3
• Polarizability: 153.65102 Å^3
• Polar Surface Area: 651.67 Å^2
• Rotatable Bonds: 51
• 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