(2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid

C36H50N2O4 — CID 127036100

IUPAC(2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
SMILESC[C@H](CCC(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H50N2O4/c1-22(9-14-33(40)37-31(34(41)42)19-23-21-38(4)32-8-6-5-7-26(23)32)28-12-13-29-27-11-10-24-20-25(39)15-17-35(24,2)30(27)16-18-36(28,29)3/h5-8,10,21-22,25,27-31,39H,9,11-20H2,1-4H3,(H,37,40)(H,41,42)/t22-,25+,27+,28-,29+,30+,31+,35+,36-/m1/s1
InChIKeyGETCJMPOZXIVFV-DDXGAGSPSA-N
MW574.81 g/mol
LogP6.65
Rot. Bonds8

About (2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid

(2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid (PubChem CID 127036100) has the molecular formula C36H50N2O4 and a molecular weight of 574.81 g/mol. Its IUPAC name is (2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
PubChem CID127036100
Molecular FormulaC36H50N2O4
Molecular Weight574.81 g/mol
Exact Mass574.38
IUPAC Name(2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
SMILESC[C@H](CCC(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H50N2O4/c1-22(9-14-33(40)37-31(34(41)42)19-23-21-38(4)32-8-6-5-7-26(23)32)28-12-13-29-27-11-10-24-20-25(39)15-17-35(24,2)30(27)16-18-36(28,29)3/h5-8,10,21-22,25,27-31,39H,9,11-20H2,1-4H3,(H,37,40)(H,41,42)/t22-,25+,27+,28-,29+,30+,31+,35+,36-/m1/s1
InChIKeyGETCJMPOZXIVFV-DDXGAGSPSA-N
XLogP6.65
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid (CID 127036100) is (2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid is C[C@H](CCC(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
The InChIKey is GETCJMPOZXIVFV-DDXGAGSPSA-N. The full InChI is InChI=1S/C36H50N2O4/c1-22(9-14-33(40)37-31(34(41)42)19-23-21-38(4)32-8-6-5-7-26(23)32)28-12-13-29-27-11-10-24-20-25(39)15-17-35(24,2)30(27)16-18-36(28,29)3/h5-8,10,21-22,25,27-31,39H,9,11-20H2,1-4H3,(H,37,40)(H,41,42)/t22-,25+,27+,28-,29+,30+,31+,35+,36-/m1/s1.
What are the key properties of (2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid?
(2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid has a molecular weight of 574.81 g/mol, XLogP of 6.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 127036100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).