2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C31H38N4O7 — CID 71018536

IUPAC2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)NC(C(=O)O)C(C)OC(C)(C)C)c(NC(=O)Nc3c(C)cc(CO)cc3C)c2)cn1
InChIInChI=1S/C31H38N4O7/c1-17-12-20(16-36)13-18(2)26(17)35-30(40)33-24-14-21(22-9-11-25(41-7)32-15-22)8-10-23(24)28(37)34-27(29(38)39)19(3)42-31(4,5)6/h8-15,19,27,36H,16H2,1-7H3,(H,34,37)(H,38,39)(H2,33,35,40)
InChIKeyFMXBKNPGTVMLNR-UHFFFAOYSA-N
MW578.67 g/mol
LogP4.90
Rot. Bonds10

About 2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 71018536) has the molecular formula C31H38N4O7 and a molecular weight of 578.67 g/mol. Its IUPAC name is 2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID71018536
Molecular FormulaC31H38N4O7
Molecular Weight578.67 g/mol
Exact Mass578.27
IUPAC Name2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCOc1ccc(-c2ccc(C(=O)NC(C(=O)O)C(C)OC(C)(C)C)c(NC(=O)Nc3c(C)cc(CO)cc3C)c2)cn1
InChIInChI=1S/C31H38N4O7/c1-17-12-20(16-36)13-18(2)26(17)35-30(40)33-24-14-21(22-9-11-25(41-7)32-15-22)8-10-23(24)28(37)34-27(29(38)39)19(3)42-31(4,5)6/h8-15,19,27,36H,16H2,1-7H3,(H,34,37)(H,38,39)(H2,33,35,40)
InChIKeyFMXBKNPGTVMLNR-UHFFFAOYSA-N
XLogP4.90
TPSA159.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of 2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 71018536) is 2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for 2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for 2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is COc1ccc(-c2ccc(C(=O)NC(C(=O)O)C(C)OC(C)(C)C)c(NC(=O)Nc3c(C)cc(CO)cc3C)c2)cn1.
What is the InChIKey of 2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is FMXBKNPGTVMLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O7/c1-17-12-20(16-36)13-18(2)26(17)35-30(40)33-24-14-21(22-9-11-25(41-7)32-15-22)8-10-23(24)28(37)34-27(29(38)39)19(3)42-31(4,5)6/h8-15,19,27,36H,16H2,1-7H3,(H,34,37)(H,38,39)(H2,33,35,40).
What are the key properties of 2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 578.67 g/mol, XLogP of 4.90, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 71018536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).