(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

C32H45NO3S — CID 170270645

IUPAC(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
SMILESC[C@H](CC(=O)NC(c1cccs1)C1CCC1)C1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H45NO3S/c1-19(16-28(36)33-30(20-6-4-7-20)27-8-5-15-37-27)23-9-10-24-29-25(12-14-32(23,24)3)31(2)13-11-22(34)17-21(31)18-26(29)35/h5,8,15,19-21,23-25,29-30H,4,6-7,9-14,16-18H2,1-3H3,(H,33,36)/t19-,21+,23?,24+,25+,29+,30?,31+,32-/m1/s1
InChIKeyQQALWTAFQAISLH-UBLDXFECSA-N
MW523.78 g/mol
LogP7.14
Rot. Bonds6

About (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

(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 (PubChem CID 170270645) has the molecular formula C32H45NO3S and a molecular weight of 523.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170270645
Molecular FormulaC32H45NO3S
Molecular Weight523.78 g/mol
Exact Mass523.31
IUPAC Name(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
SMILESC[C@H](CC(=O)NC(c1cccs1)C1CCC1)C1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H45NO3S/c1-19(16-28(36)33-30(20-6-4-7-20)27-8-5-15-37-27)23-9-10-24-29-25(12-14-32(23,24)3)31(2)13-11-22(34)17-21(31)18-26(29)35/h5,8,15,19-21,23-25,29-30H,4,6-7,9-14,16-18H2,1-3H3,(H,33,36)/t19-,21+,23?,24+,25+,29+,30?,31+,32-/m1/s1
InChIKeyQQALWTAFQAISLH-UBLDXFECSA-N
XLogP7.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.78
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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)-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-[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CC(=O)NC(c1cccs1)C1CCC1)C1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is QQALWTAFQAISLH-UBLDXFECSA-N. The full InChI is InChI=1S/C32H45NO3S/c1-19(16-28(36)33-30(20-6-4-7-20)27-8-5-15-37-27)23-9-10-24-29-25(12-14-32(23,24)3)31(2)13-11-22(34)17-21(31)18-26(29)35/h5,8,15,19-21,23-25,29-30H,4,6-7,9-14,16-18H2,1-3H3,(H,33,36)/t19-,21+,23?,24+,25+,29+,30?,31+,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 523.78 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170270645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).