(2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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

C41H66N4O15 — CID 59914844

About (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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 59914844) has the molecular formula C41H66N4O15 and a molecular weight of 854.99 g/mol. Its IUPAC name is (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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: 59914844
• Molecular Formula: C41H66N4O15
• Molecular Weight: 854.99 g/mol
• Exact Mass: 854.45
• IUPAC Name: (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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]1CCC2C3C(O)C[C@@H]4C[C@@H](NC(=O)CC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C41H66N4O15/c1-23(4-9-33(49)50)26-5-6-27-38-28(18-31(47)41(26,27)3)40(2)11-10-25(16-24(40)17-30(38)46)42-32(48)8-7-29(39(59)60)45(14-12-43(19-34(51)52)20-35(53)54)15-13-44(21-36(55)56)22-37(57)58/h23-31,38,46-47H,4-22H2,1-3H3,(H,42,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/t23?,24-,25-,26+,27?,28?,29-,30?,31-,38?,40-,41+/m0/s1
• InChIKey: RRRVRGUZZYQIFM-KHNZDPFISA-N
• XLogP: 1.05
• TPSA: 303.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.99
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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 59914844) is (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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]1CCC2C3C(O)C[C@@H]4C[C@@H](NC(=O)CC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.

What is the InChIKey of (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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 RRRVRGUZZYQIFM-KHNZDPFISA-N. The full InChI is InChI=1S/C41H66N4O15/c1-23(4-9-33(49)50)26-5-6-27-38-28(18-31(47)41(26,27)3)40(2)11-10-25(16-24(40)17-30(38)46)42-32(48)8-7-29(39(59)60)45(14-12-43(19-34(51)52)20-35(53)54)15-13-44(21-36(55)56)22-37(57)58/h23-31,38,46-47H,4-22H2,1-3H3,(H,42,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/t23?,24-,25-,26+,27?,28?,29-,30?,31-,38?,40-,41+/m0/s1.

What are the key properties of (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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 854.99 g/mol, XLogP of 1.05, 24 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5S,7R,10S,12S,13R,17R)-17-(4-carboxybutan-2-yl)-7,12-dihydroxy-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 59914844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).