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

C37H57N3O12 — CID 59914833

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

(2S)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-5-[[(3S,5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid (PubChem CID 59914833) has the molecular formula C37H57N3O12 and a molecular weight of 735.87 g/mol. Its IUPAC name is (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-5-[[(3S,5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-5-[[(3S,5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid
• PubChem CID: 59914833
• Molecular Formula: C37H57N3O12
• Molecular Weight: 735.87 g/mol
• Exact Mass: 735.39
• IUPAC Name: (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-5-[[(3S,5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid
• SMILES: CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@@H](NC(=O)CC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC[C@]4(C)C3CC(=O)[C@@]21C
• InChI: InChI=1S/C37H57N3O12/c1-21(4-11-31(43)44)25-7-8-26-24-6-5-22-16-23(12-13-36(22,2)27(24)17-29(41)37(25,26)3)38-30(42)10-9-28(35(51)52)40(20-34(49)50)15-14-39(18-32(45)46)19-33(47)48/h21-28H,4-20H2,1-3H3,(H,38,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t21?,22-,23+,24?,25-,26?,27?,28+,36+,37-/m1/s1
• InChIKey: WDOYZXFNLOZKNC-XALRSITOSA-N
• XLogP: 2.90
• TPSA: 239.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.87
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-5-[[(3S,5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid (CID 59914833) is (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-5-[[(3S,5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is WDOYZXFNLOZKNC-XALRSITOSA-N. The full InChI is InChI=1S/C37H57N3O12/c1-21(4-11-31(43)44)25-7-8-26-24-6-5-22-16-23(12-13-36(22,2)27(24)17-29(41)37(25,26)3)38-30(42)10-9-28(35(51)52)40(20-34(49)50)15-14-39(18-32(45)46)19-33(47)48/h21-28H,4-20H2,1-3H3,(H,38,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t21?,22-,23+,24?,25-,26?,27?,28+,36+,37-/m1/s1.

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

(2S)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-5-[[(3S,5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid has a molecular weight of 735.87 g/mol, XLogP of 2.90, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-5-[[(3S,5R,10S,13R,17R)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59914833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).