(2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C30H38N4O2 — CID 174790039

IUPAC(2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESC[C@]12CC[C@H](N[C@@H](Cc3cnc[nH]3)C(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C30H38N4O2/c1-29-11-9-21(34-27(28(35)36)15-22-17-32-18-33-22)14-20(29)5-6-23-25-8-7-24(19-4-3-13-31-16-19)30(25,2)12-10-26(23)29/h3-5,7,13,16-18,21,23,25-27,34H,6,8-12,14-15H2,1-2H3,(H,32,33)(H,35,36)/t21-,23-,25-,26-,27-,29-,30+/m0/s1
InChIKeyAFCCPWOUQOACNB-PCMJAHCZSA-N
MW486.66 g/mol
LogP5.41
Rot. Bonds6

About (2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 174790039) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is (2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID174790039
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC Name(2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESC[C@]12CC[C@H](N[C@@H](Cc3cnc[nH]3)C(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C30H38N4O2/c1-29-11-9-21(34-27(28(35)36)15-22-17-32-18-33-22)14-20(29)5-6-23-25-8-7-24(19-4-3-13-31-16-19)30(25,2)12-10-26(23)29/h3-5,7,13,16-18,21,23,25-27,34H,6,8-12,14-15H2,1-2H3,(H,32,33)(H,35,36)/t21-,23-,25-,26-,27-,29-,30+/m0/s1
InChIKeyAFCCPWOUQOACNB-PCMJAHCZSA-N
XLogP5.41
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid with MolForge

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Related Compounds

1-[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-ethylthiourea
CID 88584382
acetic acid;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;sulfuric acid
CID 118519968
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 144878648
2-[[(2S)-2-aminopropanoyl]amino]-2-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 174790165
10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 123880316
decanoic acid;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155089200
(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-aminoacetate
CID 118523815
2-[[4-[[(3S,8R,10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]propanoic acid
CID 144987341
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (3R)-2-amino-3-methylpentanoate
CID 76902745
[2-[(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]-triethylazanium
CID 91502803
(2S)-2-[4-[[5-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentan-2-yl]disulfanyl]pentanoylamino]-3-phenylpropanoic acid
CID 130286497
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,4-diamino-4-oxobutanoate
CID 76902935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 174790039) is (2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid is C[C@]12CC[C@H](N[C@@H](Cc3cnc[nH]3)C(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.
What is the InChIKey of (2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is AFCCPWOUQOACNB-PCMJAHCZSA-N. The full InChI is InChI=1S/C30H38N4O2/c1-29-11-9-21(34-27(28(35)36)15-22-17-32-18-33-22)14-20(29)5-6-23-25-8-7-24(19-4-3-13-31-16-19)30(25,2)12-10-26(23)29/h3-5,7,13,16-18,21,23,25-27,34H,6,8-12,14-15H2,1-2H3,(H,32,33)(H,35,36)/t21-,23-,25-,26-,27-,29-,30+/m0/s1.
What are the key properties of (2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 486.66 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 174790039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).