[(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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C37H50N4O5 — CID 143869537

IUPAC[(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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)NCCCC(NC=O)C(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=CCC32)C1
InChIInChI=1S/C37H50N4O5/c1-35(2,3)46-34(44)38-20-8-10-30(40-23-42)33(43)45-25-16-18-36(4)24(21-25)12-13-26-27-14-15-32(37(27,5)19-17-28(26)36)41-22-39-29-9-6-7-11-31(29)41/h6-7,9,11-12,15,22-23,25-28,30H,8,10,13-14,16-21H2,1-5H3,(H,38,44)(H,40,42)/t25-,26?,27?,28?,30?,36-,37-/m0/s1
InChIKeyPWVCFLZRNRAYLV-OVTUHMTFSA-N
MW630.83 g/mol
LogP6.78
Rot. Bonds9

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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[(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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 143869537) has the molecular formula C37H50N4O5 and a molecular weight of 630.83 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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID143869537
Molecular FormulaC37H50N4O5
Molecular Weight630.83 g/mol
Exact Mass630.38
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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)NCCCC(NC=O)C(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=CCC32)C1
InChIInChI=1S/C37H50N4O5/c1-35(2,3)46-34(44)38-20-8-10-30(40-23-42)33(43)45-25-16-18-36(4)24(21-25)12-13-26-27-14-15-32(37(27,5)19-17-28(26)36)41-22-39-29-9-6-7-11-31(29)41/h6-7,9,11-12,15,22-23,25-28,30H,8,10,13-14,16-21H2,1-5H3,(H,38,44)(H,40,42)/t25-,26?,27?,28?,30?,36-,37-/m0/s1
InChIKeyPWVCFLZRNRAYLV-OVTUHMTFSA-N
XLogP6.78
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Related Compounds

[(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-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]acetate
CID 58266249
[(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
[(3S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 147112778
[(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] acetate
CID 142285194
2-[2-[[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]acetic acid
CID 71733624
(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-ol;[(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] acetate
CID 159100241
[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] imidazole-1-carboxylate
CID 71733625
[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-(cyclopropylmethyl)piperidine-4-carboxylate
CID 141497247
1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
CID 58266251
[(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] 3-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethylbenzoate
CID 58561024
(3S,8S,9R,10R,13R,14R)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124936223
17-(benzimidazol-1-yl)-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 123895472

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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 143869537) 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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)NCCCC(NC=O)C(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@]2(C)C(n4cnc5ccccc54)=CCC32)C1.
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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is PWVCFLZRNRAYLV-OVTUHMTFSA-N. The full InChI is InChI=1S/C37H50N4O5/c1-35(2,3)46-34(44)38-20-8-10-30(40-23-42)33(43)45-25-16-18-36(4)24(21-25)12-13-26-27-14-15-32(37(27,5)19-17-28(26)36)41-22-39-29-9-6-7-11-31(29)41/h6-7,9,11-12,15,22-23,25-28,30H,8,10,13-14,16-21H2,1-5H3,(H,38,44)(H,40,42)/t25-,26?,27?,28?,30?,36-,37-/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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[(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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 630.83 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 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-formamido-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 143869537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).