2-[[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)cyclohexa-1,5-diene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C31H40N4O7 — CID 71018558

About 2-[[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)cyclohexa-1,5-diene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

2-[[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)cyclohexa-1,5-diene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 71018558) has the molecular formula C31H40N4O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is 2-[[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)cyclohexa-1,5-diene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)cyclohexa-1,5-diene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• PubChem CID: 71018558
• Molecular Formula: C31H40N4O7
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.29
• IUPAC Name: 2-[[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)cyclohexa-1,5-diene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• SMILES: COc1ccc(C2C=C(NC(=O)Nc3c(C)cc(CO)cc3C)C(C(=O)NC(C(=O)O)C(C)OC(C)(C)C)=CC2)cn1
• InChI: InChI=1S/C31H40N4O7/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/h9-15,19,21,27,36H,8,16H2,1-7H3,(H,34,37)(H,38,39)(H2,33,35,40)
• InChIKey: VZZFFXBDHQSORZ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 159.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)cyclohexa-1,5-diene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The IUPAC name of 2-[[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)cyclohexa-1,5-diene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 71018558) is 2-[[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)cyclohexa-1,5-diene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

What is the SMILES notation for 2-[[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)cyclohexa-1,5-diene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The canonical SMILES for 2-[[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)cyclohexa-1,5-diene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is COc1ccc(C2C=C(NC(=O)Nc3c(C)cc(CO)cc3C)C(C(=O)NC(C(=O)O)C(C)OC(C)(C)C)=CC2)cn1.

What is the InChIKey of 2-[[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)cyclohexa-1,5-diene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

The InChIKey is VZZFFXBDHQSORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O7/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/h9-15,19,21,27,36H,8,16H2,1-7H3,(H,34,37)(H,38,39)(H2,33,35,40).

What are the key properties of 2-[[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)cyclohexa-1,5-diene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

2-[[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)cyclohexa-1,5-diene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 580.68 g/mol, XLogP of 4.09, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[4-(hydroxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)cyclohexa-1,5-diene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 71018558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).