3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid

C38H41N5O12 — CID 142339268

About 3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid

3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid (PubChem CID 142339268) has the molecular formula C38H41N5O12 and a molecular weight of 759.77 g/mol. Its IUPAC name is 3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid
• PubChem CID: 142339268
• Molecular Formula: C38H41N5O12
• Molecular Weight: 759.77 g/mol
• Exact Mass: 759.28
• IUPAC Name: 3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid
• SMILES: [H]/N=C(\NC(=O)OCCC(=O)O)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1
• InChI: InChI=1S/C38H41N5O12/c1-6-23-17-28(34(46)41-25-11-9-24(10-12-25)33(39)43-37(49)52-16-15-31(44)45)27(18-30(23)51-5)26-13-14-29(35(47)40-19-22-7-8-22)42-32(26)36(48)54-21(4)55-38(50)53-20(2)3/h6,9-14,17-18,20-22H,1,7-8,15-16,19H2,2-5H3,(H,40,47)(H,41,46)(H,44,45)(H2,39,43,49)
• InChIKey: BQBGIUKAAFRHSJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 241.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.77
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid?

The IUPAC name of 3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid (CID 142339268) is 3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid.

What is the SMILES notation for 3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid?

The canonical SMILES for 3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid is [H]/N=C(\NC(=O)OCCC(=O)O)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OC(C)C)cc1.

What is the InChIKey of 3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid?

The InChIKey is BQBGIUKAAFRHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N5O12/c1-6-23-17-28(34(46)41-25-11-9-24(10-12-25)33(39)43-37(49)52-16-15-31(44)45)27(18-30(23)51-5)26-13-14-29(35(47)40-19-22-7-8-22)42-32(26)36(48)54-21(4)55-38(50)53-20(2)3/h6,9-14,17-18,20-22H,1,7-8,15-16,19H2,2-5H3,(H,40,47)(H,41,46)(H,44,45)(H2,39,43,49).

What are the key properties of 3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid?

3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid has a molecular weight of 759.77 g/mol, XLogP of 5.38, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid is sourced from PubChem (CID 142339268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).