(2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid

C31H29N5O6S — CID 59876643

IUPAC(2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C31H29N5O6S/c1-19-10-12-20(13-11-19)16-26(29(37)38)36-43(40,41)28-18-22(14-15-27(28)42-2)21-6-5-7-23(17-21)32-31(39)35-30-33-24-8-3-4-9-25(24)34-30/h3-15,17-18,26,36H,16H2,1-2H3,(H,37,38)(H3,32,33,34,35,39)/t26-/m0/s1
InChIKeyVEOAWTBGXNVQTD-SANMLTNESA-N
MW599.67 g/mol
LogP5.17
Rot. Bonds10

About (2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid

(2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid (PubChem CID 59876643) has the molecular formula C31H29N5O6S and a molecular weight of 599.67 g/mol. Its IUPAC name is (2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid
PubChem CID59876643
Molecular FormulaC31H29N5O6S
Molecular Weight599.67 g/mol
Exact Mass599.18
IUPAC Name(2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C31H29N5O6S/c1-19-10-12-20(13-11-19)16-26(29(37)38)36-43(40,41)28-18-22(14-15-27(28)42-2)21-6-5-7-23(17-21)32-31(39)35-30-33-24-8-3-4-9-25(24)34-30/h3-15,17-18,26,36H,16H2,1-2H3,(H,37,38)(H3,32,33,34,35,39)/t26-/m0/s1
InChIKeyVEOAWTBGXNVQTD-SANMLTNESA-N
XLogP5.17
TPSA162.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 55.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 10325997
3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092922
3-(4-aminophenyl)propanoic acid;1-(1H-benzimidazol-2-yl)-3-[3-(4-methoxy-3-sulfamoylphenyl)phenyl]urea
CID 142047469
2-[[3-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]propanoic acid
CID 22092672
(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-(3-methylphenyl)-3-phenylpropanamide
CID 28539840
3-[4-[3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22092875
2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-[4-[[(2S)-1-[[(2S)-1-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamothioylamino]phenyl]propanoic acid
CID 58693544
(2R)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-(3-methoxyphenyl)-3-phenylpropanamide
CID 28540088
2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-(3-methoxyphenyl)-3-phenylpropanamide
CID 43871101
(2S)-3-[4-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 59901393
(2S)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 9115180
N-(1H-benzimidazol-2-yl)-2-methoxy-5-methylbenzenesulfonamide
CID 35593263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid (CID 59876643) is (2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid is COc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is VEOAWTBGXNVQTD-SANMLTNESA-N. The full InChI is InChI=1S/C31H29N5O6S/c1-19-10-12-20(13-11-19)16-26(29(37)38)36-43(40,41)28-18-22(14-15-27(28)42-2)21-6-5-7-23(17-21)32-31(39)35-30-33-24-8-3-4-9-25(24)34-30/h3-15,17-18,26,36H,16H2,1-2H3,(H,37,38)(H3,32,33,34,35,39)/t26-/m0/s1.
What are the key properties of (2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid?
(2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 599.67 g/mol, XLogP of 5.17, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 59876643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).