2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid

C33H41N3O10 — CID 142339457

About 2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid

2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (PubChem CID 142339457) has the molecular formula C33H41N3O10 and a molecular weight of 639.70 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
• PubChem CID: 142339457
• Molecular Formula: C33H41N3O10
• Molecular Weight: 639.70 g/mol
• Exact Mass: 639.28
• IUPAC Name: 2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
• SMILES: C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCOC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1OC
• InChI: InChI=1S/C33H41N3O10/c1-8-20-15-23(29(38)39)22(16-25(20)43-7)21-11-12-24(28(37)34-17-19-9-10-19)35-27(21)31(41)45-14-13-44-30(40)26(18(2)3)36-32(42)46-33(4,5)6/h8,11-12,15-16,18-19,26H,1,9-10,13-14,17H2,2-7H3,(H,34,37)(H,36,42)(H,38,39)
• InChIKey: RYIWEHUNYFNTLG-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 179.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?

The IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (CID 142339457) is 2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.

What is the SMILES notation for 2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?

The canonical SMILES for 2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCOC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1OC.

What is the InChIKey of 2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?

The InChIKey is RYIWEHUNYFNTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O10/c1-8-20-15-23(29(38)39)22(16-25(20)43-7)21-11-12-24(28(37)34-17-19-9-10-19)35-27(21)31(41)45-14-13-44-30(40)26(18(2)3)36-32(42)46-33(4,5)6/h8,11-12,15-16,18-19,26H,1,9-10,13-14,17H2,2-7H3,(H,34,37)(H,36,42)(H,38,39).

What are the key properties of 2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?

2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid has a molecular weight of 639.70 g/mol, XLogP of 4.49, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is sourced from PubChem (CID 142339457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).