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

C29H39N3O3 — CID 174790165

IUPAC2-[[(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
SMILESC[C@H](N)C(=O)NC(C(=O)O)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIInChI=1S/C29H39N3O3/c1-17(30)26(33)32-25(27(34)35)18-10-12-28(2)20(15-18)6-7-21-23-9-8-22(19-5-4-14-31-16-19)29(23,3)13-11-24(21)28/h4-6,8,14,16-18,21,23-25H,7,9-13,15,30H2,1-3H3,(H,32,33)(H,34,35)/t17-,18-,21-,23-,24-,25?,28-,29+/m0/s1
InChIKeyUPVDNKITFNJWFN-ZPMTWXGESA-N
MW477.65 g/mol
LogP4.57
Rot. Bonds5

About 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

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 (PubChem CID 174790165) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID174790165
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name2-[[(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
SMILESC[C@H](N)C(=O)NC(C(=O)O)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1
InChIInChI=1S/C29H39N3O3/c1-17(30)26(33)32-25(27(34)35)18-10-12-28(2)20(15-18)6-7-21-23-9-8-22(19-5-4-14-31-16-19)29(23,3)13-11-24(21)28/h4-6,8,14,16-18,21,23-25H,7,9-13,15,30H2,1-3H3,(H,32,33)(H,34,35)/t17-,18-,21-,23-,24-,25?,28-,29+/m0/s1
InChIKeyUPVDNKITFNJWFN-ZPMTWXGESA-N
XLogP4.57
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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] (2S)-2-amino-3-methylbutanoate
CID 118523770
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
(3S,8R,9R,10S,13S,14R)-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 129460385
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
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
[(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] (2R)-2-amino-3-sulfanylpropanoate
CID 118523852
[(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
(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
1-chloroethyl [(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] carbonate
CID 174790052
[(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
(E)-but-2-enedioic 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-yl] acetate
CID 87055578

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](N)C(=O)NC(C(=O)O)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1.
What is the InChIKey of 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?
The InChIKey is UPVDNKITFNJWFN-ZPMTWXGESA-N. The full InChI is InChI=1S/C29H39N3O3/c1-17(30)26(33)32-25(27(34)35)18-10-12-28(2)20(15-18)6-7-21-23-9-8-22(19-5-4-14-31-16-19)29(23,3)13-11-24(21)28/h4-6,8,14,16-18,21,23-25H,7,9-13,15,30H2,1-3H3,(H,32,33)(H,34,35)/t17-,18-,21-,23-,24-,25?,28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 477.65 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174790165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).