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

C34H43N3O10 — CID 155070305

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

2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypropoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (PubChem CID 155070305) has the molecular formula C34H43N3O10 and a molecular weight of 653.73 g/mol. Its IUPAC name is 2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypropoxycarbonyl]-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]oxypropoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
• PubChem CID: 155070305
• Molecular Formula: C34H43N3O10
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.29
• IUPAC Name: 2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypropoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
• SMILES: C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCC(C)OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1OC
• InChI: InChI=1S/C34H43N3O10/c1-9-21-14-24(30(39)40)23(15-26(21)44-8)22-12-13-25(29(38)35-16-20-10-11-20)36-28(22)31(41)45-17-19(4)46-32(42)27(18(2)3)37-33(43)47-34(5,6)7/h9,12-15,18-20,27H,1,10-11,16-17H2,2-8H3,(H,35,38)(H,37,43)(H,39,40)
• InChIKey: YRWLGFYIYZUHLA-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 179.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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]oxypropoxycarbonyl]-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]oxypropoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid (CID 155070305) is 2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypropoxycarbonyl]-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]oxypropoxycarbonyl]-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]oxypropoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is C=Cc1cc(C(=O)O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCC(C)OC(=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]oxypropoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid?

The InChIKey is YRWLGFYIYZUHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O10/c1-9-21-14-24(30(39)40)23(15-26(21)44-8)22-12-13-25(29(38)35-16-20-10-11-20)36-28(22)31(41)45-17-19(4)46-32(42)27(18(2)3)37-33(43)47-34(5,6)7/h9,12-15,18-20,27H,1,10-11,16-17H2,2-8H3,(H,35,38)(H,37,43)(H,39,40).

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

2-[6-(cyclopropylmethylcarbamoyl)-2-[2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypropoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid has a molecular weight of 653.73 g/mol, XLogP of 4.88, 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]oxypropoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid is sourced from PubChem (CID 155070305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).