[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate

C36H50N4O4 — CID 90441489

About [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate

[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate (PubChem CID 90441489) has the molecular formula C36H50N4O4 and a molecular weight of 602.82 g/mol. Its IUPAC name is [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
• PubChem CID: 90441489
• Molecular Formula: C36H50N4O4
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.38
• IUPAC Name: [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
• SMILES: CC(C)C(C(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=CCC32)C1)N(N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H50N4O4/c1-22(2)31(40(37)33(42)44-34(3,4)5)32(41)43-24-16-18-35(6)23(20-24)12-13-25-26-14-15-30(36(26,7)19-17-27(25)35)39-21-38-28-10-8-9-11-29(28)39/h8-12,15,21-22,24-27,31H,13-14,16-20,37H2,1-7H3/t24-,25?,26?,27?,31?,35-,36-/m0/s1
• InChIKey: CZRRPGBEBRRECJ-WTYCFLQWSA-N
• XLogP: 7.50
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?

The IUPAC name of [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate (CID 90441489) is [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?

The canonical SMILES for [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate is CC(C)C(C(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=CCC32)C1)N(N)C(=O)OC(C)(C)C.

What is the InChIKey of [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?

The InChIKey is CZRRPGBEBRRECJ-WTYCFLQWSA-N. The full InChI is InChI=1S/C36H50N4O4/c1-22(2)31(40(37)33(42)44-34(3,4)5)32(41)43-24-16-18-35(6)23(20-24)12-13-25-26-14-15-30(36(26,7)19-17-27(25)35)39-21-38-28-10-8-9-11-29(28)39/h8-12,15,21-22,24-27,31H,13-14,16-20,37H2,1-7H3/t24-,25?,26?,27?,31?,35-,36-/m0/s1.

What are the key properties of [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate?

[(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate has a molecular weight of 602.82 g/mol, XLogP of 7.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 90441489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).