methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate

C39H46N6O8 — CID 142339605

About methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate

methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate (PubChem CID 142339605) has the molecular formula C39H46N6O8 and a molecular weight of 726.83 g/mol. Its IUPAC name is methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
• PubChem CID: 142339605
• Molecular Formula: C39H46N6O8
• Molecular Weight: 726.83 g/mol
• Exact Mass: 726.34
• IUPAC Name: methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
• SMILES: [H]/N=C(\NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC)cc1
• InChI: InChI=1S/C39H46N6O8/c1-9-23-18-28(27(19-30(23)51-7)26-16-17-29(43-32(26)37(49)52-8)35(47)41-20-22-10-11-22)34(46)42-25-14-12-24(13-15-25)33(40)45-36(48)31(21(2)3)44-38(50)53-39(4,5)6/h9,12-19,21-22,31H,1,10-11,20H2,2-8H3,(H,41,47)(H,42,46)(H,44,50)(H2,40,45,48)/t31-/m0/s1
• InChIKey: CZEDXJNQDNGJLZ-HKBQPEDESA-N
• XLogP: 5.57
• TPSA: 197.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.83
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate (CID 142339605) is methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate is [H]/N=C(\NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC)cc1.

What is the InChIKey of methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?

The InChIKey is CZEDXJNQDNGJLZ-HKBQPEDESA-N. The full InChI is InChI=1S/C39H46N6O8/c1-9-23-18-28(27(19-30(23)51-7)26-16-17-29(43-32(26)37(49)52-8)35(47)41-20-22-10-11-22)34(46)42-25-14-12-24(13-15-25)33(40)45-36(48)31(21(2)3)44-38(50)53-39(4,5)6/h9,12-19,21-22,31H,1,10-11,20H2,2-8H3,(H,41,47)(H,42,46)(H,44,50)(H2,40,45,48)/t31-/m0/s1.

What are the key properties of methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate?

methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate has a molecular weight of 726.83 g/mol, XLogP of 5.57, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 142339605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).