4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid

C44H39N3O7S — CID 123837422

IUPAC4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(C(N)=O)cc3)c(-c3ccccc3)c2)c2ccc(C(=O)O)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C44H39N3O7S/c1-30-13-21-37(22-14-30)55(52,53)46(2)28-42(48)47(36-20-24-39(44(50)51)41(26-36)54-29-31-9-5-3-6-10-31)27-32-15-23-38(34-16-18-35(19-17-34)43(45)49)40(25-32)33-11-7-4-8-12-33/h3-26H,27-29H2,1-2H3,(H2,45,49)(H,50,51)
InChIKeySWORJKJMEGGCSP-UHFFFAOYSA-N
MW753.88 g/mol
LogP7.56
Rot. Bonds14

About 4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid

4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid (PubChem CID 123837422) has the molecular formula C44H39N3O7S and a molecular weight of 753.88 g/mol. Its IUPAC name is 4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid
PubChem CID123837422
Molecular FormulaC44H39N3O7S
Molecular Weight753.88 g/mol
Exact Mass753.25
IUPAC Name4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(C(N)=O)cc3)c(-c3ccccc3)c2)c2ccc(C(=O)O)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C44H39N3O7S/c1-30-13-21-37(22-14-30)55(52,53)46(2)28-42(48)47(36-20-24-39(44(50)51)41(26-36)54-29-31-9-5-3-6-10-31)27-32-15-23-38(34-16-18-35(19-17-34)43(45)49)40(25-32)33-11-7-4-8-12-33/h3-26H,27-29H2,1-2H3,(H2,45,49)(H,50,51)
InChIKeySWORJKJMEGGCSP-UHFFFAOYSA-N
XLogP7.56
TPSA147.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.88
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid with MolForge

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Related Compounds

4-[[4-[4-(4-ethanimidoylphenyl)phenyl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
CID 123219716
benzyl 4-[3-[methyl-(4-methylphenyl)sulfonylamino]-2-oxopropyl]-2-phenylmethoxybenzoate
CID 148968405
benzyl 4-[[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]-2-phenylmethoxybenzoate
CID 126744089
benzyl 4-[furan-2-ylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 126744080
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
4-amino-2-[(4-carbamoylphenyl)methoxy]benzoic acid
CID 106954770
butyl 4-[benzyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-butoxybenzoate
CID 118554196
N-[(4-amino-3-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 68839024
N,N-dibenzyl-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 27001178
N-(furan-2-ylmethyl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-phenylacetamide
CID 18100578
benzyl 4-[(4-fluorophenyl)methyl-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]acetyl]amino]-2-phenylmethoxybenzoate
CID 139539445
N-(4-methoxyphenyl)-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100790286

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid?
The IUPAC name of 4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid (CID 123837422) is 4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid is Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(C(N)=O)cc3)c(-c3ccccc3)c2)c2ccc(C(=O)O)c(OCc3ccccc3)c2)cc1.
What is the InChIKey of 4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid?
The InChIKey is SWORJKJMEGGCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N3O7S/c1-30-13-21-37(22-14-30)55(52,53)46(2)28-42(48)47(36-20-24-39(44(50)51)41(26-36)54-29-31-9-5-3-6-10-31)27-32-15-23-38(34-16-18-35(19-17-34)43(45)49)40(25-32)33-11-7-4-8-12-33/h3-26H,27-29H2,1-2H3,(H2,45,49)(H,50,51).
What are the key properties of 4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid?
4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid has a molecular weight of 753.88 g/mol, XLogP of 7.56, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-carbamoylphenyl)-3-phenylphenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 123837422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).