2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid

C29H38N6O7S — CID 10232682

IUPAC2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
SMILESCOc1cc(CC(=O)NC(CC(C)C)c2cn(CC(NS(C)(=O)=O)C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H38N6O7S/c1-18(2)12-23(24-15-35(17-30-24)16-25(28(37)38)34-43(5,40)41)31-27(36)14-20-10-11-22(26(13-20)42-4)33-29(39)32-21-9-7-6-8-19(21)3/h6-11,13,15,17-18,23,25,34H,12,14,16H2,1-5H3,(H,31,36)(H,37,38)(H2,32,33,39)
InChIKeyPPVLLUOUKQGBFB-UHFFFAOYSA-N
MW614.73 g/mol
LogP3.29
Rot. Bonds14

About 2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid

2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid (PubChem CID 10232682) has the molecular formula C29H38N6O7S and a molecular weight of 614.73 g/mol. Its IUPAC name is 2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
PubChem CID10232682
Molecular FormulaC29H38N6O7S
Molecular Weight614.73 g/mol
Exact Mass614.25
IUPAC Name2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid
SMILESCOc1cc(CC(=O)NC(CC(C)C)c2cn(CC(NS(C)(=O)=O)C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H38N6O7S/c1-18(2)12-23(24-15-35(17-30-24)16-25(28(37)38)34-43(5,40)41)31-27(36)14-20-10-11-22(26(13-20)42-4)33-29(39)32-21-9-7-6-8-19(21)3/h6-11,13,15,17-18,23,25,34H,12,14,16H2,1-5H3,(H,31,36)(H,37,38)(H2,32,33,39)
InChIKeyPPVLLUOUKQGBFB-UHFFFAOYSA-N
XLogP3.29
TPSA180.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.73
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
The IUPAC name of 2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid (CID 10232682) is 2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid.
What is the SMILES notation for 2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
The canonical SMILES for 2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid is COc1cc(CC(=O)NC(CC(C)C)c2cn(CC(NS(C)(=O)=O)C(=O)O)cn2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
The InChIKey is PPVLLUOUKQGBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O7S/c1-18(2)12-23(24-15-35(17-30-24)16-25(28(37)38)34-43(5,40)41)31-27(36)14-20-10-11-22(26(13-20)42-4)33-29(39)32-21-9-7-6-8-19(21)3/h6-11,13,15,17-18,23,25,34H,12,14,16H2,1-5H3,(H,31,36)(H,37,38)(H2,32,33,39).
What are the key properties of 2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid?
2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid has a molecular weight of 614.73 g/mol, XLogP of 3.29, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanesulfonamido)-3-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 10232682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).