2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate

C34H43N3O9 — CID 142339591

About 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate

2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate (PubChem CID 142339591) has the molecular formula C34H43N3O9 and a molecular weight of 637.73 g/mol. Its IUPAC name is 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate
• PubChem CID: 142339591
• Molecular Formula: C34H43N3O9
• Molecular Weight: 637.73 g/mol
• Exact Mass: 637.30
• IUPAC Name: 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate
• SMILES: C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCOC(=O)C(NC(=O)OC(C)(C)C)C(C)CC)cc1OC
• InChI: InChI=1S/C34H43N3O9/c1-8-20(3)28(37-33(42)46-34(4,5)6)31(40)44-14-15-45-32(41)29-24(12-13-26(36-29)30(39)35-18-21-10-11-21)25-17-27(43-7)22(9-2)16-23(25)19-38/h9,12-13,16-17,19-21,28H,2,8,10-11,14-15,18H2,1,3-7H3,(H,35,39)(H,37,42)
• InChIKey: QRSPOEBVPBKNLO-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 159.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.73
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate?

The IUPAC name of 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate (CID 142339591) is 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate.

What is the SMILES notation for 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate?

The canonical SMILES for 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate is C=Cc1cc(C=O)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)OCCOC(=O)C(NC(=O)OC(C)(C)C)C(C)CC)cc1OC.

What is the InChIKey of 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate?

The InChIKey is QRSPOEBVPBKNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O9/c1-8-20(3)28(37-33(42)46-34(4,5)6)31(40)44-14-15-45-32(41)29-24(12-13-26(36-29)30(39)35-18-21-10-11-21)25-17-27(43-7)22(9-2)16-23(25)19-38/h9,12-13,16-17,19-21,28H,2,8,10-11,14-15,18H2,1,3-7H3,(H,35,39)(H,37,42).

What are the key properties of 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate?

2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate has a molecular weight of 637.73 g/mol, XLogP of 4.99, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-(4-ethenyl-2-formyl-5-methoxyphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 142339591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).