2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]-4-oxobutanoyl]amino]hexanoic acid

C42H68N4O14 — CID 69289138

About 2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]-4-oxobutanoyl]amino]hexanoic acid

2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 69289138) has the molecular formula C42H68N4O14 and a molecular weight of 853.02 g/mol. Its IUPAC name is 2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 69289138
• Molecular Formula: C42H68N4O14
• Molecular Weight: 853.02 g/mol
• Exact Mass: 852.47
• IUPAC Name: 2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CCC(=O)NCCCCC(NC(CCN(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C42H68N4O14/c1-23(7-12-35(51)52)26-8-9-27-38-28(20-32(48)42(26,27)3)41(2)15-13-25(18-24(41)19-31(38)47)44-34(50)11-10-33(49)43-16-5-4-6-29(39(57)58)45-30(40(59)60)14-17-46(21-36(53)54)22-37(55)56/h23-32,38,45,47-48H,4-22H2,1-3H3,(H,43,49)(H,44,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/t23-,24+,25+,26-,27+,28+,29?,30?,31-,32+,38+,41+,42-/m1/s1
• InChIKey: CWSJJUFANDJTLX-YQISWFRZSA-N
• XLogP: 2.00
• TPSA: 300.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.02
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of 2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]-4-oxobutanoyl]amino]hexanoic acid (CID 69289138) is 2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]-4-oxobutanoyl]amino]hexanoic acid.

What is the SMILES notation for 2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]-4-oxobutanoyl]amino]hexanoic acid?

The canonical SMILES for 2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]-4-oxobutanoyl]amino]hexanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CCC(=O)NCCCCC(NC(CCN(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of 2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]-4-oxobutanoyl]amino]hexanoic acid?

The InChIKey is CWSJJUFANDJTLX-YQISWFRZSA-N. The full InChI is InChI=1S/C42H68N4O14/c1-23(7-12-35(51)52)26-8-9-27-38-28(20-32(48)42(26,27)3)41(2)15-13-25(18-24(41)19-31(38)47)44-34(50)11-10-33(49)43-16-5-4-6-29(39(57)58)45-30(40(59)60)14-17-46(21-36(53)54)22-37(55)56/h23-32,38,45,47-48H,4-22H2,1-3H3,(H,43,49)(H,44,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/t23-,24+,25+,26-,27+,28+,29?,30?,31-,32+,38+,41+,42-/m1/s1.

What are the key properties of 2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]-4-oxobutanoyl]amino]hexanoic acid?

2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 853.02 g/mol, XLogP of 2.00, 24 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[bis(carboxymethyl)amino]-1-carboxypropyl]amino]-6-[[4-[[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-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]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 69289138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).