3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid

C26H29N3O3 — CID 71542446

IUPAC3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncnc1
InChIInChI=1S/C26H29N3O3/c1-26-10-8-20-19-4-3-17(25(32)29-11-9-24(30)31)12-16(19)2-5-21(20)23(26)7-6-22(26)18-13-27-15-28-14-18/h3-4,6,12-15,20-21,23H,2,5,7-11H2,1H3,(H,29,32)(H,30,31)/t20-,21-,23+,26-/m1/s1
InChIKeySAMNIQXKSSZGET-STLQEOKTSA-N
MW431.54 g/mol
LogP4.23
Rot. Bonds5

About 3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid

3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid (PubChem CID 71542446) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
PubChem CID71542446
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)NCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncnc1
InChIInChI=1S/C26H29N3O3/c1-26-10-8-20-19-4-3-17(25(32)29-11-9-24(30)31)12-16(19)2-5-21(20)23(26)7-6-22(26)18-13-27-15-28-14-18/h3-4,6,12-15,20-21,23H,2,5,7-11H2,1H3,(H,29,32)(H,30,31)/t20-,21-,23+,26-/m1/s1
InChIKeySAMNIQXKSSZGET-STLQEOKTSA-N
XLogP4.23
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]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

Related Compounds

1-[[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 90374056
17-(5-fluoro-3-pyridinyl)-13-methyl-N-[2-(2H-tetrazol-5-yl)ethyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 134377401
17-(5-fluoro-3-pyridinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 134377791
(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 78324728
3-[[(13S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 90374392
17-(5-fluoro-3-pyridinyl)-N-[1-(hydroxymethyl)cyclopentyl]-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 134377600
(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-N-pentan-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 118687260
2-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 90374234
5-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-5-oxopentanamide
CID 152912722
1-[3-[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-3-oxopropyl]cyclopentane-1-carboxylic acid
CID 158871763
4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]sulfonyl]butanoic acid
CID 118951638
4-[[(8S,9S,13S,14S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoic acid
CID 130405344

Frequently Asked Questions

What is the IUPAC name of 3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid (CID 71542446) is 3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid is C[C@]12CC[C@@H]3c4ccc(C(=O)NCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncnc1.
What is the InChIKey of 3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
The InChIKey is SAMNIQXKSSZGET-STLQEOKTSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-26-10-8-20-19-4-3-17(25(32)29-11-9-24(30)31)12-16(19)2-5-21(20)23(26)7-6-22(26)18-13-27-15-28-14-18/h3-4,6,12-15,20-21,23H,2,5,7-11H2,1H3,(H,29,32)(H,30,31)/t20-,21-,23+,26-/m1/s1.
What are the key properties of 3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid has a molecular weight of 431.54 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8S,9S,13S,14S)-13-methyl-17-pyrimidin-5-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71542446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).