(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

C43H74N8O4 — CID 71001489

About (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

(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 (PubChem CID 71001489) has the molecular formula C43H74N8O4 and a molecular weight of 767.12 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 71001489
• Molecular Formula: C43H74N8O4
• Molecular Weight: 767.12 g/mol
• Exact Mass: 766.58
• IUPAC Name: (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
• SMILES: CN(C)CCCN(CCCN(C)C)C(=O)[C@@H]1C[C@H](NC(=O)CCC2CCC3C4CCC5C[C@H](O)CC[C@]5(C)C4CC[C@]23C)CN1C(=O)C(N)Cc1cnc[nH]1
• InChI: InChI=1S/C43H74N8O4/c1-42-18-16-36-34(12-9-30-23-33(52)15-17-43(30,36)2)35(42)13-10-29(42)11-14-39(53)47-32-25-38(51(27-32)40(54)37(44)24-31-26-45-28-46-31)41(55)50(21-7-19-48(3)4)22-8-20-49(5)6/h26,28-30,32-38,52H,7-25,27,44H2,1-6H3,(H,45,46)(H,47,53)/t29?,30?,32-,33+,34?,35?,36?,37?,38-,42+,43-/m0/s1
• InChIKey: RAQBHRNBZIWXDI-UMKVWWTGSA-N
• XLogP: 3.90
• TPSA: 151.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.12
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN(C)CCCN(CCCN(C)C)C(=O)[C@@H]1C[C@H](NC(=O)CCC2CCC3C4CCC5C[C@H](O)CC[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,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?

The InChIKey is RAQBHRNBZIWXDI-UMKVWWTGSA-N. The full InChI is InChI=1S/C43H74N8O4/c1-42-18-16-36-34(12-9-30-23-33(52)15-17-43(30,36)2)35(42)13-10-29(42)11-14-39(53)47-32-25-38(51(27-32)40(54)37(44)24-31-26-45-28-46-31)41(55)50(21-7-19-48(3)4)22-8-20-49(5)6/h26,28-30,32-38,52H,7-25,27,44H2,1-6H3,(H,45,46)(H,47,53)/t29?,30?,32-,33+,34?,35?,36?,37?,38-,42+,43-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 767.12 g/mol, XLogP of 3.90, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 71001489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).