methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C32H45N3O7 — CID 68671708

About methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 68671708) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
• PubChem CID: 68671708
• Molecular Formula: C32H45N3O7
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.33
• IUPAC Name: methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
• SMILES: COCCOc1ccc(C(=O)N[C@H](C(=O)OC)C(C)OC(C)(C)C)c(NC(=O)Nc2c(C)cc(CC3CC3)cc2C)c1
• InChI: InChI=1S/C32H45N3O7/c1-19-15-23(17-22-9-10-22)16-20(2)27(19)35-31(38)33-26-18-24(41-14-13-39-7)11-12-25(26)29(36)34-28(30(37)40-8)21(3)42-32(4,5)6/h11-12,15-16,18,21-22,28H,9-10,13-14,17H2,1-8H3,(H,34,36)(H2,33,35,38)/t21?,28-/m0/s1
• InChIKey: OECZHDHBIQUTJG-QVWGJOIVSA-N
• XLogP: 5.40
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The IUPAC name of methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 68671708) is methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

What is the SMILES notation for methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The canonical SMILES for methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COCCOc1ccc(C(=O)N[C@H](C(=O)OC)C(C)OC(C)(C)C)c(NC(=O)Nc2c(C)cc(CC3CC3)cc2C)c1.

What is the InChIKey of methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

The InChIKey is OECZHDHBIQUTJG-QVWGJOIVSA-N. The full InChI is InChI=1S/C32H45N3O7/c1-19-15-23(17-22-9-10-22)16-20(2)27(19)35-31(38)33-26-18-24(41-14-13-39-7)11-12-25(26)29(36)34-28(30(37)40-8)21(3)42-32(4,5)6/h11-12,15-16,18,21-22,28H,9-10,13-14,17H2,1-8H3,(H,34,36)(H2,33,35,38)/t21?,28-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?

methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 583.73 g/mol, XLogP of 5.40, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(2-methoxyethoxy)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 68671708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).