(2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide

C32H51N5O3 — CID 71001106

IUPAC(2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide
SMILESC[C@]12CC[C@@H](O)CC1CCC1C2CC[C@]2(C)C(CCC(=O)N[C@@H]3CN[C@H](C(=O)NCCc4cnc[nH]4)C3)CCC12
InChIInChI=1S/C32H51N5O3/c1-31-13-10-27-25(6-3-21-15-24(38)9-12-32(21,27)2)26(31)7-4-20(31)5-8-29(39)37-23-16-28(35-18-23)30(40)34-14-11-22-17-33-19-36-22/h17,19-21,23-28,35,38H,3-16,18H2,1-2H3,(H,33,36)(H,34,40)(H,37,39)/t20?,21?,23-,24+,25?,26?,27?,28-,31+,32-/m0/s1
InChIKeyCZMUNDVXHAQOJH-OUSUYUTQSA-N
MW553.79 g/mol
LogP3.72
Rot. Bonds8

About (2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide

(2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 71001106) has the molecular formula C32H51N5O3 and a molecular weight of 553.79 g/mol. Its IUPAC name is (2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID71001106
Molecular FormulaC32H51N5O3
Molecular Weight553.79 g/mol
Exact Mass553.40
IUPAC Name(2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide
SMILESC[C@]12CC[C@@H](O)CC1CCC1C2CC[C@]2(C)C(CCC(=O)N[C@@H]3CN[C@H](C(=O)NCCc4cnc[nH]4)C3)CCC12
InChIInChI=1S/C32H51N5O3/c1-31-13-10-27-25(6-3-21-15-24(38)9-12-32(21,27)2)26(31)7-4-20(31)5-8-29(39)37-23-16-28(35-18-23)30(40)34-14-11-22-17-33-19-36-22/h17,19-21,23-28,35,38H,3-16,18H2,1-2H3,(H,33,36)(H,34,40)(H,37,39)/t20?,21?,23-,24+,25?,26?,27?,28-,31+,32-/m0/s1
InChIKeyCZMUNDVXHAQOJH-OUSUYUTQSA-N
XLogP3.72
TPSA119.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.79
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide 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

(2S,4S)-N-[2-(dimethylamino)ethyl]-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]pyrrolidine-2-carboxamide
CID 71001148
(2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N,N-bis[3-(dimethylamino)propyl]-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]pyrrolidine-2-carboxamide
CID 71001489
(2S,4S)-1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]-N-[2-(dimethylamino)ethyl]-4-[3-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]pyrrolidine-2-carboxamide
CID 71001492
17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3603882
10,13-dimethyl-17-[3-(4-methylcyclohexyl)propyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142332710
(2S,4S)-1-(2,6-diaminohexanoyl)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]pyrrolidine-2-carboxylic acid
CID 71001490
(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pentanamide
CID 170408247
(3S,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11630869
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125027754
2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
CID 124898683
1-[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-pyridin-3-ylpropan-1-one
CID 129093201
methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]pyrrolidine-2-carboxylate
CID 71001503

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide (CID 71001106) is (2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide is C[C@]12CC[C@@H](O)CC1CCC1C2CC[C@]2(C)C(CCC(=O)N[C@@H]3CN[C@H](C(=O)NCCc4cnc[nH]4)C3)CCC12.
What is the InChIKey of (2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is CZMUNDVXHAQOJH-OUSUYUTQSA-N. The full InChI is InChI=1S/C32H51N5O3/c1-31-13-10-27-25(6-3-21-15-24(38)9-12-32(21,27)2)26(31)7-4-20(31)5-8-29(39)37-23-16-28(35-18-23)30(40)34-14-11-22-17-33-19-36-22/h17,19-21,23-28,35,38H,3-16,18H2,1-2H3,(H,33,36)(H,34,40)(H,37,39)/t20?,21?,23-,24+,25?,26?,27?,28-,31+,32-/m0/s1.
What are the key properties of (2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 553.79 g/mol, XLogP of 3.72, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]-N-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71001106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).