(3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide

C31H43NO3S — CID 166678201

IUPAC(3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
SMILESC[C@H](CC(=O)N[C@H](c1cccs1)C1CC1)C1CC[C@H]2C3C(=O)CC4CC(=O)CCC4(C)[C@H]3CCC12C
InChIInChI=1S/C31H43NO3S/c1-18(15-27(35)32-29(19-6-7-19)26-5-4-14-36-26)22-8-9-23-28-24(11-13-31(22,23)3)30(2)12-10-21(33)16-20(30)17-25(28)34/h4-5,14,18-20,22-24,28-29H,6-13,15-17H2,1-3H3,(H,32,35)/t18-,20?,22?,23+,24+,28?,29+,30?,31?/m1/s1
InChIKeyKLEJZKXWDJPJAM-SSQDWHKVSA-N
MW509.76 g/mol
LogP6.75
Rot. Bonds6

About (3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide

(3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide (PubChem CID 166678201) has the molecular formula C31H43NO3S and a molecular weight of 509.76 g/mol. Its IUPAC name is (3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide.

Molecular Properties

Compound Name(3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
PubChem CID166678201
Molecular FormulaC31H43NO3S
Molecular Weight509.76 g/mol
Exact Mass509.30
IUPAC Name(3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
SMILESC[C@H](CC(=O)N[C@H](c1cccs1)C1CC1)C1CC[C@H]2C3C(=O)CC4CC(=O)CCC4(C)[C@H]3CCC12C
InChIInChI=1S/C31H43NO3S/c1-18(15-27(35)32-29(19-6-7-19)26-5-4-14-36-26)22-8-9-23-28-24(11-13-31(22,23)3)30(2)12-10-21(33)16-20(30)17-25(28)34/h4-5,14,18-20,22-24,28-29H,6-13,15-17H2,1-3H3,(H,32,35)/t18-,20?,22?,23+,24+,28?,29+,30?,31?/m1/s1
InChIKeyKLEJZKXWDJPJAM-SSQDWHKVSA-N
XLogP6.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.76
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-N-[cyclobutyl(thiophen-2-yl)methyl]-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 170270645
(3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1S)-1-thiophen-2-ylethyl]butanamide
CID 170270542
(3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(1-thiophen-2-yloctyl)butanamide
CID 170270588
(3R)-3-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylethyl]butanamide
CID 163498443
(3R)-N-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 170270557
(3R)-N-[1-(5-bromothiophen-2-yl)ethyl]-3-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 166677883
(3R)-N-[1-(5-chlorothiophen-2-yl)ethyl]-3-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 166678126
(3R)-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-phenylpropyl]butanamide
CID 170270655
(3R)-N-[(1R)-1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 166677973
(3R)-N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-3-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 170270681
(3R)-N-[1-[5-(dimethylamino)thiophen-2-yl]-2-methylpropyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide
CID 166677974
(3R)-3-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[(1R)-1-(5-formylthiophen-2-yl)-2-methylpropyl]butanamide
CID 166678014

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide?
The IUPAC name of (3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide (CID 166678201) is (3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide.
What is the SMILES notation for (3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide?
The canonical SMILES for (3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide is C[C@H](CC(=O)N[C@H](c1cccs1)C1CC1)C1CC[C@H]2C3C(=O)CC4CC(=O)CCC4(C)[C@H]3CCC12C.
What is the InChIKey of (3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide?
The InChIKey is KLEJZKXWDJPJAM-SSQDWHKVSA-N. The full InChI is InChI=1S/C31H43NO3S/c1-18(15-27(35)32-29(19-6-7-19)26-5-4-14-36-26)22-8-9-23-28-24(11-13-31(22,23)3)30(2)12-10-21(33)16-20(30)17-25(28)34/h4-5,14,18-20,22-24,28-29H,6-13,15-17H2,1-3H3,(H,32,35)/t18-,20?,22?,23+,24+,28?,29+,30?,31?/m1/s1.
What are the key properties of (3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide?
(3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide has a molecular weight of 509.76 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(S)-cyclopropyl(thiophen-2-yl)methyl]-3-[(9S,14S)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanamide is sourced from PubChem (CID 166678201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).