1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C47H63N5O8S — CID 172872755

About 1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 172872755) has the molecular formula C47H63N5O8S and a molecular weight of 858.11 g/mol. Its IUPAC name is 1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 172872755
• Molecular Formula: C47H63N5O8S
• Molecular Weight: 858.11 g/mol
• Exact Mass: 857.44
• IUPAC Name: 1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCNC(=O)COC2CC3(C)C(O)CCC3C3CCc4cc(O)ccc4C23)C(C)(C)C)cc1
• InChI: InChI=1S/C47H63N5O8S/c1-27-42(61-26-50-27)29-11-9-28(10-12-29)23-49-44(58)36-21-32(54)24-52(36)45(59)43(46(2,3)4)51-39(56)8-6-7-19-48-40(57)25-60-37-22-47(5)35(17-18-38(47)55)34-15-13-30-20-31(53)14-16-33(30)41(34)37/h9-12,14,16,20,26,32,34-38,41,43,53-55H,6-8,13,15,17-19,21-25H2,1-5H3,(H,48,57)(H,49,58)(H,51,56)
• InChIKey: ACEYJJQIYWIQKN-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 190.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.11
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 172872755) is 1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCNC(=O)COC2CC3(C)C(O)CCC3C3CCc4cc(O)ccc4C23)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ACEYJJQIYWIQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63N5O8S/c1-27-42(61-26-50-27)29-11-9-28(10-12-29)23-49-44(58)36-21-32(54)24-52(36)45(59)43(46(2,3)4)51-39(56)8-6-7-19-48-40(57)25-60-37-22-47(5)35(17-18-38(47)55)34-15-13-30-20-31(53)14-16-33(30)41(34)37/h9-12,14,16,20,26,32,34-38,41,43,53-55H,6-8,13,15,17-19,21-25H2,1-5H3,(H,48,57)(H,49,58)(H,51,56).

What are the key properties of 1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 858.11 g/mol, XLogP of 5.13, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[[2-[(3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl)oxy]acetyl]amino]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172872755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).