methyl N-[[2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

C39H48N8O6 — CID 130401651

About methyl N-[[2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

methyl N-[[2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (PubChem CID 130401651) has the molecular formula C39H48N8O6 and a molecular weight of 724.86 g/mol. Its IUPAC name is methyl N-[[2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
• PubChem CID: 130401651
• Molecular Formula: C39H48N8O6
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.37
• IUPAC Name: methyl N-[[2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
• SMILES: C=C(C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4cnc(C5CCCCC5C(=O)N(NC(=O)OC)C(C)C)[nH]4)ccc3c2)[nH]1
• InChI: InChI=1S/C39H48N8O6/c1-22(2)33(44-38(50)52-5)37(49)46-17-9-12-32(46)35-41-21-31(43-35)27-16-14-24-18-26(15-13-25(24)19-27)30-20-40-34(42-30)28-10-7-8-11-29(28)36(48)47(23(3)4)45-39(51)53-6/h13-16,18-21,23,28-29,32-33H,1,7-12,17H2,2-6H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t28?,29?,32-,33-/m0/s1
• InChIKey: HNYFXDBSVQLZIO-PKJRMAFUSA-N
• XLogP: 6.37
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (CID 130401651) is methyl N-[[2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for methyl N-[[2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The canonical SMILES for methyl N-[[2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is C=C(C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4cnc(C5CCCCC5C(=O)N(NC(=O)OC)C(C)C)[nH]4)ccc3c2)[nH]1.

What is the InChIKey of methyl N-[[2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The InChIKey is HNYFXDBSVQLZIO-PKJRMAFUSA-N. The full InChI is InChI=1S/C39H48N8O6/c1-22(2)33(44-38(50)52-5)37(49)46-17-9-12-32(46)35-41-21-31(43-35)27-16-14-24-18-26(15-13-25(24)19-27)30-20-40-34(42-30)28-10-7-8-11-29(28)36(48)47(23(3)4)45-39(51)53-6/h13-16,18-21,23,28-29,32-33H,1,7-12,17H2,2-6H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t28?,29?,32-,33-/m0/s1.

What are the key properties of methyl N-[[2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

methyl N-[[2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate has a molecular weight of 724.86 g/mol, XLogP of 6.37, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbut-3-enoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 130401651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).