2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid

C90H93N7O16 — CID 162051829

IUPAC2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid
SMILESCCC(C)(C)c1ccc(Oc2cccc(C(=O)NC(CCCCNC(=O)c3ccccc3Nc3ccc(-c4ccc(Nc5ccccc5C(=O)NCC(=O)CC(CCCCNC(=O)c5ccccc5Cc5ccc(-c6ccc(Nc7ccccc7C(=O)O)c(OC)c6)cc5OC)C(=O)O)c(OC)c4)cc3OC)C(=O)O)c2)cc1
InChIInChI=1S/C90H93N7O16/c1-8-90(2,3)64-39-41-66(42-40-64)113-67-25-21-24-62(50-67)83(99)97-78(89(107)108)33-18-20-47-92-85(101)69-27-11-14-30-72(69)94-75-43-37-58(53-80(75)110-5)59-38-44-76(81(54-59)111-6)95-73-31-15-12-28-70(73)86(102)93-55-65(98)49-63(87(103)104)23-17-19-46-91-84(100)68-26-10-9-22-60(68)48-61-35-34-56(51-79(61)109-4)57-36-45-77(82(52-57)112-7)96-74-32-16-13-29-71(74)88(105)106/h9-16,21-22,24-32,34-45,50-54,63,78,94-96H,8,17-20,23,33,46-49,55H2,1-7H3,(H,91,100)(H,92,101)(H,93,102)(H,97,99)(H,103,104)(H,105,106)(H,107,108)
InChIKeyVSKLOSAAVLWQGB-UHFFFAOYSA-N
MW1528.77 g/mol
LogP16.83
Rot. Bonds40

About 2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid

2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid (PubChem CID 162051829) has the molecular formula C90H93N7O16 and a molecular weight of 1528.77 g/mol. Its IUPAC name is 2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid
PubChem CID162051829
Molecular FormulaC90H93N7O16
Molecular Weight1528.77 g/mol
Exact Mass1527.67
IUPAC Name2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid
SMILESCCC(C)(C)c1ccc(Oc2cccc(C(=O)NC(CCCCNC(=O)c3ccccc3Nc3ccc(-c4ccc(Nc5ccccc5C(=O)NCC(=O)CC(CCCCNC(=O)c5ccccc5Cc5ccc(-c6ccc(Nc7ccccc7C(=O)O)c(OC)c6)cc5OC)C(=O)O)c(OC)c4)cc3OC)C(=O)O)c2)cc1
InChIInChI=1S/C90H93N7O16/c1-8-90(2,3)64-39-41-66(42-40-64)113-67-25-21-24-62(50-67)83(99)97-78(89(107)108)33-18-20-47-92-85(101)69-27-11-14-30-72(69)94-75-43-37-58(53-80(75)110-5)59-38-44-76(81(54-59)111-6)95-73-31-15-12-28-70(73)86(102)93-55-65(98)49-63(87(103)104)23-17-19-46-91-84(100)68-26-10-9-22-60(68)48-61-35-34-56(51-79(61)109-4)57-36-45-77(82(52-57)112-7)96-74-32-16-13-29-71(74)88(105)106/h9-16,21-22,24-32,34-45,50-54,63,78,94-96H,8,17-20,23,33,46-49,55H2,1-7H3,(H,91,100)(H,92,101)(H,93,102)(H,97,99)(H,103,104)(H,105,106)(H,107,108)
InChIKeyVSKLOSAAVLWQGB-UHFFFAOYSA-N
XLogP16.83
TPSA327.61 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001528.77
LogP ≤ 516.83
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid?
The IUPAC name of 2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid (CID 162051829) is 2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid.
What is the SMILES notation for 2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid?
The canonical SMILES for 2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid is CCC(C)(C)c1ccc(Oc2cccc(C(=O)NC(CCCCNC(=O)c3ccccc3Nc3ccc(-c4ccc(Nc5ccccc5C(=O)NCC(=O)CC(CCCCNC(=O)c5ccccc5Cc5ccc(-c6ccc(Nc7ccccc7C(=O)O)c(OC)c6)cc5OC)C(=O)O)c(OC)c4)cc3OC)C(=O)O)c2)cc1.
What is the InChIKey of 2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid?
The InChIKey is VSKLOSAAVLWQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H93N7O16/c1-8-90(2,3)64-39-41-66(42-40-64)113-67-25-21-24-62(50-67)83(99)97-78(89(107)108)33-18-20-47-92-85(101)69-27-11-14-30-72(69)94-75-43-37-58(53-80(75)110-5)59-38-44-76(81(54-59)111-6)95-73-31-15-12-28-70(73)86(102)93-55-65(98)49-63(87(103)104)23-17-19-46-91-84(100)68-26-10-9-22-60(68)48-61-35-34-56(51-79(61)109-4)57-36-45-77(82(52-57)112-7)96-74-32-16-13-29-71(74)88(105)106/h9-16,21-22,24-32,34-45,50-54,63,78,94-96H,8,17-20,23,33,46-49,55H2,1-7H3,(H,91,100)(H,92,101)(H,93,102)(H,97,99)(H,103,104)(H,105,106)(H,107,108).
What are the key properties of 2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid?
2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid has a molecular weight of 1528.77 g/mol, XLogP of 16.83, 40 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[2-[[5-carboxy-8-[[2-[4-[4-[2-[[5-carboxy-5-[[3-[4-(2-methylbutan-2-yl)phenoxy]benzoyl]amino]pentyl]carbamoyl]anilino]-3-methoxyphenyl]-2-methoxyanilino]benzoyl]amino]-7-oxooctyl]carbamoyl]phenyl]methyl]-3-methoxyphenyl]-2-methoxyanilino]benzoic acid is sourced from PubChem (CID 162051829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).