(2S)-2-[2-[bis(carboxymethyl)amino]ethyl-[2-(carboxymethylamino)ethyl]amino]-5-[[(5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid

C39H64N4O11 — CID 130392406

About (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-[2-(carboxymethylamino)ethyl]amino]-5-[[(5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid

(2S)-2-[2-[bis(carboxymethyl)amino]ethyl-[2-(carboxymethylamino)ethyl]amino]-5-[[(5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid (PubChem CID 130392406) has the molecular formula C39H64N4O11 and a molecular weight of 764.96 g/mol. Its IUPAC name is (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-[2-(carboxymethylamino)ethyl]amino]-5-[[(5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-[2-(carboxymethylamino)ethyl]amino]-5-[[(5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid
• PubChem CID: 130392406
• Molecular Formula: C39H64N4O11
• Molecular Weight: 764.96 g/mol
• Exact Mass: 764.46
• IUPAC Name: (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-[2-(carboxymethylamino)ethyl]amino]-5-[[(5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid
• SMILES: CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4CC(NC(=O)CC[C@@H](C(=O)O)N(CCNCC(=O)O)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C39H64N4O11/c1-24(4-11-33(45)46)28-7-8-29-27-6-5-25-20-26(12-14-38(25,2)30(27)13-15-39(28,29)3)41-32(44)10-9-31(37(53)54)43(17-16-40-21-34(47)48)19-18-42(22-35(49)50)23-36(51)52/h24-31,40H,4-23H2,1-3H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/t24?,25-,26?,27?,28-,29?,30?,31+,38+,39-/m1/s1
• InChIKey: FAKPWGRFENPNPY-MQSRAEHDSA-N
• XLogP: 3.31
• TPSA: 234.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.96
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-[2-(carboxymethylamino)ethyl]amino]-5-[[(5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-[2-(carboxymethylamino)ethyl]amino]-5-[[(5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid (CID 130392406) is (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-[2-(carboxymethylamino)ethyl]amino]-5-[[(5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-[2-(carboxymethylamino)ethyl]amino]-5-[[(5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-[2-(carboxymethylamino)ethyl]amino]-5-[[(5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid is CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4CC(NC(=O)CC[C@@H](C(=O)O)N(CCNCC(=O)O)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-[2-(carboxymethylamino)ethyl]amino]-5-[[(5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid?

The InChIKey is FAKPWGRFENPNPY-MQSRAEHDSA-N. The full InChI is InChI=1S/C39H64N4O11/c1-24(4-11-33(45)46)28-7-8-29-27-6-5-25-20-26(12-14-38(25,2)30(27)13-15-39(28,29)3)41-32(44)10-9-31(37(53)54)43(17-16-40-21-34(47)48)19-18-42(22-35(49)50)23-36(51)52/h24-31,40H,4-23H2,1-3H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/t24?,25-,26?,27?,28-,29?,30?,31+,38+,39-/m1/s1.

What are the key properties of (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-[2-(carboxymethylamino)ethyl]amino]-5-[[(5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid?

(2S)-2-[2-[bis(carboxymethyl)amino]ethyl-[2-(carboxymethylamino)ethyl]amino]-5-[[(5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid has a molecular weight of 764.96 g/mol, XLogP of 3.31, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-[2-(carboxymethylamino)ethyl]amino]-5-[[(5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 130392406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).