(2S)-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 68668330

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

(2S)-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 68668330) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is (2S)-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 Name: (2S)-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: 68668330
• Molecular Formula: C32H40N4O7
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.29
• IUPAC Name: (2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
• SMILES: COCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(OC)nc3)ccc2C(=O)N[C@H](C(=O)O)C(C)OC(C)(C)C)c(C)c1
• InChI: 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)/t20?,28-/m0/s1
• InChIKey: HDCFRYWQHAQTCG-GPIXMLASSA-N
• XLogP: 5.55
• TPSA: 148.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 68668330) is (2S)-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 (2S)-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 (2S)-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)N[C@H](C(=O)O)C(C)OC(C)(C)C)c(C)c1.

What is the InChIKey of (2S)-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-GPIXMLASSA-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)/t20?,28-/m0/s1.

What are the key properties of (2S)-2-[[2-[[4-(methoxymethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(6-methoxy-3-pyridinyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?

(2S)-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 (2S)-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 68668330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).