(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

C33H56N4O5 — CID 71001490

About (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

(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 (PubChem CID 71001490) has the molecular formula C33H56N4O5 and a molecular weight of 588.83 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 71001490
• Molecular Formula: C33H56N4O5
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.43
• IUPAC Name: (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
• SMILES: C[C@]12CC[C@@H](O)CC1CCC1C2CC[C@]2(C)C(CCC(=O)N[C@H]3C[C@@H](C(=O)O)N(C(=O)C(N)CCCCN)C3)CCC12
• InChI: InChI=1S/C33H56N4O5/c1-32-15-13-26-24(9-6-21-17-23(38)12-14-33(21,26)2)25(32)10-7-20(32)8-11-29(39)36-22-18-28(31(41)42)37(19-22)30(40)27(35)5-3-4-16-34/h20-28,38H,3-19,34-35H2,1-2H3,(H,36,39)(H,41,42)/t20?,21?,22-,23+,24?,25?,26?,27?,28-,32+,33-/m0/s1
• InChIKey: UNYRCISNFKDDEV-YJAOFJTBSA-N
• XLogP: 3.41
• TPSA: 158.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@]12CC[C@@H](O)CC1CCC1C2CC[C@]2(C)C(CCC(=O)N[C@H]3C[C@@H](C(=O)O)N(C(=O)C(N)CCCCN)C3)CCC12.

What is the InChIKey of (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?

The InChIKey is UNYRCISNFKDDEV-YJAOFJTBSA-N. The full InChI is InChI=1S/C33H56N4O5/c1-32-15-13-26-24(9-6-21-17-23(38)12-14-33(21,26)2)25(32)10-7-20(32)8-11-29(39)36-22-18-28(31(41)42)37(19-22)30(40)27(35)5-3-4-16-34/h20-28,38H,3-19,34-35H2,1-2H3,(H,36,39)(H,41,42)/t20?,21?,22-,23+,24?,25?,26?,27?,28-,32+,33-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 588.83 g/mol, XLogP of 3.41, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 71001490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).