(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid

C30H27N5O6S — CID 10325997

IUPAC(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C30H27N5O6S/c1-41-26-15-14-21(17-27(26)42(39,40)35-25(18-28(36)37)19-8-3-2-4-9-19)20-10-7-11-22(16-20)31-30(38)34-29-32-23-12-5-6-13-24(23)33-29/h2-17,25,35H,18H2,1H3,(H,36,37)(H3,31,32,33,34,38)/t25-/m1/s1
InChIKeyDKCBOEVMYBPSHB-RUZDIDTESA-N
MW585.64 g/mol
LogP5.38
Rot. Bonds10

About (3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid

(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 10325997) has the molecular formula C30H27N5O6S and a molecular weight of 585.64 g/mol. Its IUPAC name is (3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID10325997
Molecular FormulaC30H27N5O6S
Molecular Weight585.64 g/mol
Exact Mass585.17
IUPAC Name(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C30H27N5O6S/c1-41-26-15-14-21(17-27(26)42(39,40)35-25(18-28(36)37)19-8-3-2-4-9-19)20-10-7-11-22(16-20)31-30(38)34-29-32-23-12-5-6-13-24(23)33-29/h2-17,25,35H,18H2,1H3,(H,36,37)(H3,31,32,33,34,38)/t25-/m1/s1
InChIKeyDKCBOEVMYBPSHB-RUZDIDTESA-N
XLogP5.38
TPSA162.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 55.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092922
(2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid
CID 59876643
3-[[4-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2,5-difluorophenyl]sulfonylamino]-3-phenylpropanoic acid
CID 21043145
3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092933
3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea
CID 142047469
(3S)-3-[[3-[3-(1H-benzimidazol-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023138
3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092808
(3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 59901420
2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid
CID 22092672
3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092801
3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 45439126
methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate
CID 22092994

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid (CID 10325997) is (3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is DKCBOEVMYBPSHB-RUZDIDTESA-N. The full InChI is InChI=1S/C30H27N5O6S/c1-41-26-15-14-21(17-27(26)42(39,40)35-25(18-28(36)37)19-8-3-2-4-9-19)20-10-7-11-22(16-20)31-30(38)34-29-32-23-12-5-6-13-24(23)33-29/h2-17,25,35H,18H2,1H3,(H,36,37)(H3,31,32,33,34,38)/t25-/m1/s1.
What are the key properties of (3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 585.64 g/mol, XLogP of 5.38, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 10325997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).