methyl N-[(2S)-1-[[[C-ethyl-N-[(Z)-1-[6-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]prop-1-enyl]carbonimidoyl]amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C43H56N8O6 — CID 118508681

About methyl N-[(2S)-1-[[[C-ethyl-N-[(Z)-1-[6-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]prop-1-enyl]carbonimidoyl]amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[[C-ethyl-N-[(Z)-1-[6-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]prop-1-enyl]carbonimidoyl]amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118508681) has the molecular formula C43H56N8O6 and a molecular weight of 780.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[[C-ethyl-N-[(Z)-1-[6-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]prop-1-enyl]carbonimidoyl]amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[[C-ethyl-N-[(Z)-1-[6-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]prop-1-enyl]carbonimidoyl]amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118508681
• Molecular Formula: C43H56N8O6
• Molecular Weight: 780.97 g/mol
• Exact Mass: 780.43
• IUPAC Name: methyl N-[(2S)-1-[[[C-ethyl-N-[(Z)-1-[6-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]prop-1-enyl]carbonimidoyl]amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C/C=C(\N=C(/CC)NN(C)C(=O)[C@@H](NC(=O)OC)C(C)C)c1ccc2cc(-c3ccc(-c4cnc([C@H](C)N(C)C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)ccc2c1
• InChI: InChI=1S/C43H56N8O6/c1-12-34(45-36(13-2)49-51(9)41(53)38(26(5)6)48-43(55)57-11)33-21-20-31-22-30(18-19-32(31)23-33)28-14-16-29(17-15-28)35-24-44-39(46-35)27(7)50(8)40(52)37(25(3)4)47-42(54)56-10/h12,14-27,37-38H,13H2,1-11H3,(H,44,46)(H,45,49)(H,47,54)(H,48,55)/b34-12-/t27-,37-,38-/m0/s1
• InChIKey: KTXMZDVDAGUASX-WPQVMVBVSA-N
• XLogP: 7.31
• TPSA: 170.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.97
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[[C-ethyl-N-[(Z)-1-[6-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]prop-1-enyl]carbonimidoyl]amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[[C-ethyl-N-[(Z)-1-[6-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]prop-1-enyl]carbonimidoyl]amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118508681) is methyl N-[(2S)-1-[[[C-ethyl-N-[(Z)-1-[6-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]prop-1-enyl]carbonimidoyl]amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[[C-ethyl-N-[(Z)-1-[6-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]prop-1-enyl]carbonimidoyl]amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[[C-ethyl-N-[(Z)-1-[6-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]prop-1-enyl]carbonimidoyl]amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C/C=C(\N=C(/CC)NN(C)C(=O)[C@@H](NC(=O)OC)C(C)C)c1ccc2cc(-c3ccc(-c4cnc([C@H](C)N(C)C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)ccc2c1.

What is the InChIKey of methyl N-[(2S)-1-[[[C-ethyl-N-[(Z)-1-[6-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]prop-1-enyl]carbonimidoyl]amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KTXMZDVDAGUASX-WPQVMVBVSA-N. The full InChI is InChI=1S/C43H56N8O6/c1-12-34(45-36(13-2)49-51(9)41(53)38(26(5)6)48-43(55)57-11)33-21-20-31-22-30(18-19-32(31)23-33)28-14-16-29(17-15-28)35-24-44-39(46-35)27(7)50(8)40(52)37(25(3)4)47-42(54)56-10/h12,14-27,37-38H,13H2,1-11H3,(H,44,46)(H,45,49)(H,47,54)(H,48,55)/b34-12-/t27-,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[[C-ethyl-N-[(Z)-1-[6-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]prop-1-enyl]carbonimidoyl]amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[[C-ethyl-N-[(Z)-1-[6-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]prop-1-enyl]carbonimidoyl]amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 780.97 g/mol, XLogP of 7.31, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[[C-ethyl-N-[(Z)-1-[6-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-methylamino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]prop-1-enyl]carbonimidoyl]amino]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118508681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).