(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

C37H61N7O3 — CID 71001492

About (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

(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 (PubChem CID 71001492) has the molecular formula C37H61N7O3 and a molecular weight of 651.94 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 71001492
• Molecular Formula: C37H61N7O3
• Molecular Weight: 651.94 g/mol
• Exact Mass: 651.48
• IUPAC Name: (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
• SMILES: CN(C)CCNC(=O)[C@@H]1C[C@H](NC(=O)CCC2CCC3C4CCC5CCCC[C@]5(C)C4CC[C@]23C)CN1C(=O)C(N)Cc1cnc[nH]1
• InChI: InChI=1S/C37H61N7O3/c1-36-15-6-5-7-24(36)8-11-28-29-12-9-25(37(29,2)16-14-30(28)36)10-13-33(45)42-27-20-32(34(46)40-17-18-43(3)4)44(22-27)35(47)31(38)19-26-21-39-23-41-26/h21,23-25,27-32H,5-20,22,38H2,1-4H3,(H,39,41)(H,40,46)(H,42,45)/t24?,25?,27-,28?,29?,30?,31?,32-,36-,37+/m0/s1
• InChIKey: YKPMWHLIJYQBOY-LQGBNEMSSA-N
• XLogP: 3.87
• TPSA: 136.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.94
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN(C)CCNC(=O)[C@@H]1C[C@H](NC(=O)CCC2CCC3C4CCC5CCCC[C@]5(C)C4CC[C@]23C)CN1C(=O)C(N)Cc1cnc[nH]1.

What is the InChIKey of (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?

The InChIKey is YKPMWHLIJYQBOY-LQGBNEMSSA-N. The full InChI is InChI=1S/C37H61N7O3/c1-36-15-6-5-7-24(36)8-11-28-29-12-9-25(37(29,2)16-14-30(28)36)10-13-33(45)42-27-20-32(34(46)40-17-18-43(3)4)44(22-27)35(47)31(38)19-26-21-39-23-41-26/h21,23-25,27-32H,5-20,22,38H2,1-4H3,(H,39,41)(H,40,46)(H,42,45)/t24?,25?,27-,28?,29?,30?,31?,32-,36-,37+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 651.94 g/mol, XLogP of 3.87, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 71001492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).