1-[5-carbamimidamido-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]acetamido}-4-methylpentanamido)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 103806
• Molecular Formular: C55H76N16O12
• Molecular Mass: 1153.29194
• Monoisotopic Mass: 1152.58286195
• SMILES: CCNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
• Canonical SMILES: CCNC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)CO)CC(C)C)CCCNC(=N)N
• InChI: InChI=1S/C55H76N16O12/c1-4-59-53(82)44-12-8-20-71(44)54(83)38(11-7-19-60-55(56)57)66-49(78)39(21-30(2)3)65-46(75)27-62-47(76)40(22-31-13-15-34(73)16-14-31)67-52(81)43(28-72)70-50(79)41(23-32-25-61-36-10-6-5-9-35(32)36)68-51(80)42(24-33-26-58-29-63-33)69-48(77)37-17-18-45(74)64-37/h5-6,9-10,13-16,25-26,29-30,37-44,61,72-73H,4,7-8,11-12,17-24,27-28H2,1-3H3,(H,58,63)(H,59,82)(H,62,76)(H,64,74)(H,65,75)(H,66,78)(H,67,81)(H,68,80)(H,69,77)(H,70,79)(H4,56,57,60)
• InChIKey: DGCPIBPDYFLAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-carbamimidamido-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]acetamido}-4-methylpentanamido)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[5-carbamimidamido-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(3H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]acetamido}-4-methylpentanamido)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: pyroGlu-His-Trp-Ser-Tyr-Gly-Leu-Arg-Pro-NH-ethyl; [Des-Gly^10]-LH-RH Ethylamide

Database IDs

• CAS Number: 38234-21-8
• PubChem SID: 162090458
• PubChem CID: 13385653

CALCULATED PROPERTIES

• Acid pKa: 9.489457
• H Acceptors: 16
• H Donor: 16
• LogD (pH = 5.5): -7.007787
• LogD (pH = 7.4): -6.260628
• Log P: -4.562562
• Molar Refractivity: 309.6399 cm^3
• Polarizability: 116.5837 Å^3
• Polar Surface Area: 429.04 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false