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

C32H40N4O7 — CID 59487448

IUPAC2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCOCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(OC)nc3)ccc2C(=O)NC(C(=O)O)C(C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C32H40N4O7/c1-18-13-21(17-41-7)14-19(2)27(18)36-31(40)34-25-15-22(23-10-12-26(42-8)33-16-23)9-11-24(25)29(37)35-28(30(38)39)20(3)43-32(4,5)6/h9-16,20,28H,17H2,1-8H3,(H,35,37)(H,38,39)(H2,34,36,40)
InChIKeyHDCFRYWQHAQTCG-UHFFFAOYSA-N
MW592.69 g/mol
LogP5.55
Rot. Bonds11

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

2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 59487448) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is 2-[[2-[[4-(methoxymethyl)-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-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID59487448
Molecular FormulaC32H40N4O7
Molecular Weight592.69 g/mol
Exact Mass592.29
IUPAC Name2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCOCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(OC)nc3)ccc2C(=O)NC(C(=O)O)C(C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C32H40N4O7/c1-18-13-21(17-41-7)14-19(2)27(18)36-31(40)34-25-15-22(23-10-12-26(42-8)33-16-23)9-11-24(25)29(37)35-28(30(38)39)20(3)43-32(4,5)6/h9-16,20,28H,17H2,1-8H3,(H,35,37)(H,38,39)(H2,34,36,40)
InChIKeyHDCFRYWQHAQTCG-UHFFFAOYSA-N
XLogP5.55
TPSA148.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S,3R)-3-(tert-butoxy)-2-{[4-(2-methoxyphenyl)-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl]formamido}butanoic acid
CID 25218525
(2S)-Cyclohexyl({[5-[4-(methyloxy)phenyl]-3-({[(2,4,6-trimethylphenyl)amino]carbonyl}amino)-2-pyridinyl]carbonyl}amino)ethanoic acid
CID 11519570
1-[[5-(4-Methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 11599175
3-[4-[[2-[3-Methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid
CID 18404547
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid
CID 18404639
methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate
CID 53751805
(R)-3-[(pyridine-3-carbonyl)amino]-3-(4-{3-methoxy-4-[3-(2-methylphenyl)ureido]-phenylacetylamino}phenyl)-propanoic acid
CID 53778616
3-Methoxy-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 54510457
Tert-butyl 2-(2-hydroxy-5-(pyridin-3-yl)benzamido)-4-(2-methoxyphenyl)benzoate
CID 58508487
(2S,3R)-2-[[5-(4-methoxyphenyl)-3-[(2,4,6-trimethylphenyl)carbamoylamino]pyridine-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 58994782
O-(1,1-Dimethylethyl)-N-({2-{[({2,6-dimethyl-4-[(methyloxy)methyl]phenyl}amino)carbonyl]amino}-4-[6-(methyloxy)-3-pyridinyl]phenyl}carbonyl)-L-threonine
CID 59487447
Methyl O-(1,1-dimethylethyl)-N-({4-[6-(methyloxy)-3-pyridinyl]-2-nitrophenyl}carbonyl)-L-threoninate
CID 59487451

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(methoxymethyl)-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-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 59487448) is 2-[[2-[[4-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is COCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(OC)nc3)ccc2C(=O)NC(C(=O)O)C(C)OC(C)(C)C)c(C)c1.
What is the InChIKey of 2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is HDCFRYWQHAQTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O7/c1-18-13-21(17-41-7)14-19(2)27(18)36-31(40)34-25-15-22(23-10-12-26(42-8)33-16-23)9-11-24(25)29(37)35-28(30(38)39)20(3)43-32(4,5)6/h9-16,20,28H,17H2,1-8H3,(H,35,37)(H,38,39)(H2,34,36,40).
What are the key properties of 2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 592.69 g/mol, XLogP of 5.55, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 59487448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).