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

C33H41N3O10 — CID 155070301

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

2-[6-(cyclopropylmethylcarbamoyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (PubChem CID 155070301) has the molecular formula C33H41N3O10 and a molecular weight of 639.70 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethylcarbamoyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.

Molecular Properties

• Compound Name: 2-[6-(cyclopropylmethylcarbamoyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
• PubChem CID: 155070301
• Molecular Formula: C33H41N3O10
• Molecular Weight: 639.70 g/mol
• Exact Mass: 639.28
• IUPAC Name: 2-[6-(cyclopropylmethylcarbamoyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
• SMILES: C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCOC(=O)C(NC(=O)OC(C)(C)C)C(C)CC)cc1OC
• InChI: InChI=1S/C33H41N3O10/c1-8-18(3)26(36-32(42)46-33(4,5)6)30(40)44-17-45-31(41)27-21(12-13-24(35-27)28(37)34-16-19-10-11-19)22-15-25(43-7)20(9-2)14-23(22)29(38)39/h9,12-15,18-19,26H,2,8,10-11,16-17H2,1,3-7H3,(H,34,37)(H,36,42)(H,38,39)
• InChIKey: HXJKLDQWTDACKN-UHFFFAOYSA-N
• XLogP: 4.84
• 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	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[6-(cyclopropylmethylcarbamoyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (CID 155070301) is 2-[6-(cyclopropylmethylcarbamoyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid.

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

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

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

The InChIKey is HXJKLDQWTDACKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O10/c1-8-18(3)26(36-32(42)46-33(4,5)6)30(40)44-17-45-31(41)27-21(12-13-24(35-27)28(37)34-16-19-10-11-19)22-15-25(43-7)20(9-2)14-23(22)29(38)39/h9,12-15,18-19,26H,2,8,10-11,16-17H2,1,3-7H3,(H,34,37)(H,36,42)(H,38,39).

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

2-[6-(cyclopropylmethylcarbamoyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid has a molecular weight of 639.70 g/mol, XLogP of 4.84, 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-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is sourced from PubChem (CID 155070301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).