3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide

C30H52N2O — CID 167103890

IUPAC3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](NC(=O)CCN)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H52N2O/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(32-28(33)15-18-31)13-16-29(22,4)27(24)14-17-30(25,26)5/h9,20-21,23-27H,6-8,10-19,31H2,1-5H3,(H,32,33)/t21-,23+,24?,25-,26?,27?,29+,30-/m1/s1
InChIKeyNSZWCZOTUVVLOF-TUNRYDLISA-N
MW456.76 g/mol
LogP6.86
Rot. Bonds8

About 3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide

3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide (PubChem CID 167103890) has the molecular formula C30H52N2O and a molecular weight of 456.76 g/mol. Its IUPAC name is 3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide
PubChem CID167103890
Molecular FormulaC30H52N2O
Molecular Weight456.76 g/mol
Exact Mass456.41
IUPAC Name3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](NC(=O)CCN)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H52N2O/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(32-28(33)15-18-31)13-16-29(22,4)27(24)14-17-30(25,26)5/h9,20-21,23-27H,6-8,10-19,31H2,1-5H3,(H,32,33)/t21-,23+,24?,25-,26?,27?,29+,30-/m1/s1
InChIKeyNSZWCZOTUVVLOF-TUNRYDLISA-N
XLogP6.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide with MolForge

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Related Compounds

N'-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]butanediamide
CID 101103110
(3S,8S,9S,10R,13S,14S,17S)-N-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-[[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonyl]amino]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 102037436
[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]phosphonous acid
CID 68996341
1-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(4-hydroxyphenyl)urea
CID 67571382
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanamide
CID 21338217
[3-[[3-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl] N-(9H-fluoren-9-ylmethyl)carbamate
CID 123155072
(3S,10R,13R)-N-cyclohexyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 25227590
[(10R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(cyclooctylamino)-4-oxobutanoate
CID 163741789
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 54234814
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 99572962
5-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentanoic acid
CID 54000943
[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate
CID 166170877

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide?
The IUPAC name of 3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide (CID 167103890) is 3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide.
What is the SMILES notation for 3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide?
The canonical SMILES for 3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](NC(=O)CCN)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide?
The InChIKey is NSZWCZOTUVVLOF-TUNRYDLISA-N. The full InChI is InChI=1S/C30H52N2O/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(32-28(33)15-18-31)13-16-29(22,4)27(24)14-17-30(25,26)5/h9,20-21,23-27H,6-8,10-19,31H2,1-5H3,(H,32,33)/t21-,23+,24?,25-,26?,27?,29+,30-/m1/s1.
What are the key properties of 3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide?
3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide has a molecular weight of 456.76 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide is sourced from PubChem (CID 167103890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).