6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid

C62H88N6O11S — CID 144897556

About 6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid

6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid (PubChem CID 144897556) has the molecular formula C62H88N6O11S and a molecular weight of 1125.48 g/mol. Its IUPAC name is 6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
• PubChem CID: 144897556
• Molecular Formula: C62H88N6O11S
• Molecular Weight: 1125.48 g/mol
• Exact Mass: 1124.62
• IUPAC Name: 6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
• SMILES: CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CCC5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O
• InChI: InChI=1S/C62H88N6O11S/c1-36(43-19-20-44-54-45(24-26-62(43,44)8)61(7)25-23-41(69)31-40(61)32-48(54)70)17-22-51(72)65-47(58(76)77)15-12-13-27-64-50(71)16-11-10-14-28-68(59(78)79-42-18-21-46-49(33-42)80-52(35-63)66-46)30-29-67(9)53(73)34-60(5,6)55-39(4)56(74)37(2)38(3)57(55)75/h18,21,33,36,40-41,43-45,47-48,54,69-70H,10-17,19-20,22-32,34H2,1-9H3,(H,64,71)(H,65,72)(H,76,77)/t36-,40?,41-,43-,44+,45+,47?,48-,54+,61?,62-/m1/s1
• InChIKey: NVNMOTSLENQRBK-RORQEDQGSA-N
• XLogP: 9.47
• TPSA: 256.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.48
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid?

The IUPAC name of 6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid (CID 144897556) is 6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid is CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)CCN(CCCCCC(=O)NCCCCC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CCC5(C)[C@H]4CC[C@]23C)C(=O)O)C(=O)Oc2ccc3nc(C#N)sc3c2)=C(C)C1=O.

What is the InChIKey of 6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid?

The InChIKey is NVNMOTSLENQRBK-RORQEDQGSA-N. The full InChI is InChI=1S/C62H88N6O11S/c1-36(43-19-20-44-54-45(24-26-62(43,44)8)61(7)25-23-41(69)31-40(61)32-48(54)70)17-22-51(72)65-47(58(76)77)15-12-13-27-64-50(71)16-11-10-14-28-68(59(78)79-42-18-21-46-49(33-42)80-52(35-63)66-46)30-29-67(9)53(73)34-60(5,6)55-39(4)56(74)37(2)38(3)57(55)75/h18,21,33,36,40-41,43-45,47-48,54,69-70H,10-17,19-20,22-32,34H2,1-9H3,(H,64,71)(H,65,72)(H,76,77)/t36-,40?,41-,43-,44+,45+,47?,48-,54+,61?,62-/m1/s1.

What are the key properties of 6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid?

6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid has a molecular weight of 1125.48 g/mol, XLogP of 9.47, 24 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(2-cyano-1,3-benzothiazol-6-yl)oxycarbonyl-[2-[methyl-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]ethyl]amino]hexanoylamino]-2-[[(4R)-4-[(3R,7R,8R,9S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 144897556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).