(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

C33H50N2O3S — CID 166677974

IUPAC(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
SMILESCC(C)C(NC(=O)C[C@@H](C)C1CC[C@H]2C3C(=O)CC4CC(=O)CCC4(C)[C@H]3CCC12C)c1ccc(N(C)C)s1
InChIInChI=1S/C33H50N2O3S/c1-19(2)31(27-10-11-29(39-27)35(6)7)34-28(38)16-20(3)23-8-9-24-30-25(13-15-33(23,24)5)32(4)14-12-22(36)17-21(32)18-26(30)37/h10-11,19-21,23-25,30-31H,8-9,12-18H2,1-7H3,(H,34,38)/t20-,21?,23?,24+,25+,30?,31?,32?,33?/m1/s1
InChIKeyJUJDOBVLXNFZMV-VYJHOUKZSA-N
MW554.84 g/mol
LogP7.06
Rot. Bonds7

About (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

(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 (PubChem CID 166677974) has the molecular formula C33H50N2O3S and a molecular weight of 554.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166677974
Molecular FormulaC33H50N2O3S
Molecular Weight554.84 g/mol
Exact Mass554.35
IUPAC Name(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
SMILESCC(C)C(NC(=O)C[C@@H](C)C1CC[C@H]2C3C(=O)CC4CC(=O)CCC4(C)[C@H]3CCC12C)c1ccc(N(C)C)s1
InChIInChI=1S/C33H50N2O3S/c1-19(2)31(27-10-11-29(39-27)35(6)7)34-28(38)16-20(3)23-8-9-24-30-25(13-15-33(23,24)5)32(4)14-12-22(36)17-21(32)18-26(30)37/h10-11,19-21,23-25,30-31H,8-9,12-18H2,1-7H3,(H,34,38)/t20-,21?,23?,24+,25+,30?,31?,32?,33?/m1/s1
InChIKeyJUJDOBVLXNFZMV-VYJHOUKZSA-N
XLogP7.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.84
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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-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)-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-[(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)-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,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-[(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
5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid
CID 170270780
(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
[(5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] 2-aminoacetate
CID 166677962

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(NC(=O)C[C@@H](C)C1CC[C@H]2C3C(=O)CC4CC(=O)CCC4(C)[C@H]3CCC12C)c1ccc(N(C)C)s1.
What is the InChIKey of (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?
The InChIKey is JUJDOBVLXNFZMV-VYJHOUKZSA-N. The full InChI is InChI=1S/C33H50N2O3S/c1-19(2)31(27-10-11-29(39-27)35(6)7)34-28(38)16-20(3)23-8-9-24-30-25(13-15-33(23,24)5)32(4)14-12-22(36)17-21(32)18-26(30)37/h10-11,19-21,23-25,30-31H,8-9,12-18H2,1-7H3,(H,34,38)/t20-,21?,23?,24+,25+,30?,31?,32?,33?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 554.84 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166677974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).