1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid

C58H48N4O9 — CID 126554093

IUPAC1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid
SMILESCCOC(=O)c1ccc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccc(C(=O)OCC)cc5)c(Cn5ccc6cc(C(=O)O)ccc65)c4)c4ccc([N+](=O)[O-])cc4)ccc32)cc1
InChIInChI=1S/C58H48N4O9/c1-3-70-57(66)41-14-10-38(11-15-41)50-8-6-5-7-47(50)35-60-29-27-43-33-45(20-25-53(43)60)55(63)59-52(40-18-22-49(23-19-40)62(68)69)32-37-9-24-51(39-12-16-42(17-13-39)58(67)71-4-2)48(31-37)36-61-30-28-44-34-46(56(64)65)21-26-54(44)61/h5-31,33-34,52H,3-4,32,35-36H2,1-2H3,(H,59,63)(H,64,65)/t52-/m0/s1
InChIKeyAZEAYKAODSZPGN-MPLRIKRWSA-N
MW945.04 g/mol
LogP11.70
Rot. Bonds17

About 1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid

1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid (PubChem CID 126554093) has the molecular formula C58H48N4O9 and a molecular weight of 945.04 g/mol. Its IUPAC name is 1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid
PubChem CID126554093
Molecular FormulaC58H48N4O9
Molecular Weight945.04 g/mol
Exact Mass944.34
IUPAC Name1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid
SMILESCCOC(=O)c1ccc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccc(C(=O)OCC)cc5)c(Cn5ccc6cc(C(=O)O)ccc65)c4)c4ccc([N+](=O)[O-])cc4)ccc32)cc1
InChIInChI=1S/C58H48N4O9/c1-3-70-57(66)41-14-10-38(11-15-41)50-8-6-5-7-47(50)35-60-29-27-43-33-45(20-25-53(43)60)55(63)59-52(40-18-22-49(23-19-40)62(68)69)32-37-9-24-51(39-12-16-42(17-13-39)58(67)71-4-2)48(31-37)36-61-30-28-44-34-46(56(64)65)21-26-54(44)61/h5-31,33-34,52H,3-4,32,35-36H2,1-2H3,(H,59,63)(H,64,65)/t52-/m0/s1
InChIKeyAZEAYKAODSZPGN-MPLRIKRWSA-N
XLogP11.70
TPSA172.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.04
LogP ≤ 511.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid?
The IUPAC name of 1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid (CID 126554093) is 1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid is CCOC(=O)c1ccc(-c2ccccc2Cn2ccc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccc(C(=O)OCC)cc5)c(Cn5ccc6cc(C(=O)O)ccc65)c4)c4ccc([N+](=O)[O-])cc4)ccc32)cc1.
What is the InChIKey of 1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid?
The InChIKey is AZEAYKAODSZPGN-MPLRIKRWSA-N. The full InChI is InChI=1S/C58H48N4O9/c1-3-70-57(66)41-14-10-38(11-15-41)50-8-6-5-7-47(50)35-60-29-27-43-33-45(20-25-53(43)60)55(63)59-52(40-18-22-49(23-19-40)62(68)69)32-37-9-24-51(39-12-16-42(17-13-39)58(67)71-4-2)48(31-37)36-61-30-28-44-34-46(56(64)65)21-26-54(44)61/h5-31,33-34,52H,3-4,32,35-36H2,1-2H3,(H,59,63)(H,64,65)/t52-/m0/s1.
What are the key properties of 1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid?
1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid has a molecular weight of 945.04 g/mol, XLogP of 11.70, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-ethoxycarbonylphenyl)-5-[(2S)-2-[[1-[[2-(4-ethoxycarbonylphenyl)phenyl]methyl]indole-5-carbonyl]amino]-2-(4-nitrophenyl)ethyl]phenyl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 126554093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).