(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

C31H54N4O3 — CID 71001148

About (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

(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 (PubChem CID 71001148) has the molecular formula C31H54N4O3 and a molecular weight of 530.80 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 71001148
• Molecular Formula: C31H54N4O3
• Molecular Weight: 530.80 g/mol
• Exact Mass: 530.42
• IUPAC Name: (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
• SMILES: CN(C)CCNC(=O)[C@@H]1C[C@H](NC(=O)CCC2CCC3C4CCC5C[C@H](O)CC[C@]5(C)C4CC[C@]23C)CN1
• InChI: InChI=1S/C31H54N4O3/c1-30-14-12-26-24(8-5-21-17-23(36)11-13-31(21,26)2)25(30)9-6-20(30)7-10-28(37)34-22-18-27(33-19-22)29(38)32-15-16-35(3)4/h20-27,33,36H,5-19H2,1-4H3,(H,32,38)(H,34,37)/t20?,21?,22-,23+,24?,25?,26?,27-,30+,31-/m0/s1
• InChIKey: RIJCJWHSMREKSX-UPSWWROOSA-N
• XLogP: 3.31
• TPSA: 93.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.80
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN(C)CCNC(=O)[C@@H]1C[C@H](NC(=O)CCC2CCC3C4CCC5C[C@H](O)CC[C@]5(C)C4CC[C@]23C)CN1.

What is the InChIKey of (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?

The InChIKey is RIJCJWHSMREKSX-UPSWWROOSA-N. The full InChI is InChI=1S/C31H54N4O3/c1-30-14-12-26-24(8-5-21-17-23(36)11-13-31(21,26)2)25(30)9-6-20(30)7-10-28(37)34-22-18-27(33-19-22)29(38)32-15-16-35(3)4/h20-27,33,36H,5-19H2,1-4H3,(H,32,38)(H,34,37)/t20?,21?,22-,23+,24?,25?,26?,27-,30+,31-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 530.80 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 71001148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).