methyl N-[(2S,3S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C42H60N8O6 — CID 58449663

About methyl N-[(2S,3S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 58449663) has the molecular formula C42H60N8O6 and a molecular weight of 772.99 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 58449663
• Molecular Formula: C42H60N8O6
• Molecular Weight: 772.99 g/mol
• Exact Mass: 772.46
• IUPAC Name: methyl N-[(2S,3S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]4)CC3)cc2)[nH]1
• InChI: InChI=1S/C42H60N8O6/c1-7-25(3)35(47-41(53)55-5)39(51)49-21-9-11-33(49)37-43-23-31(45-37)29-17-13-27(14-18-29)28-15-19-30(20-16-28)32-24-44-38(46-32)34-12-10-22-50(34)40(52)36(26(4)8-2)48-42(54)56-6/h13-14,17-18,23-26,28,30,33-36H,7-12,15-16,19-22H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t25-,26-,28?,30?,33-,34-,35-,36-/m0/s1
• InChIKey: RZPCSXZVHAZURF-QAJFULJISA-N
• XLogP: 7.11
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.99
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 58449663) is methyl N-[(2S,3S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]4)CC3)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S,3S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is RZPCSXZVHAZURF-QAJFULJISA-N. The full InChI is InChI=1S/C42H60N8O6/c1-7-25(3)35(47-41(53)55-5)39(51)49-21-9-11-33(49)37-43-23-31(45-37)29-17-13-27(14-18-29)28-15-19-30(20-16-28)32-24-44-38(46-32)34-12-10-22-50(34)40(52)36(26(4)8-2)48-42(54)56-6/h13-14,17-18,23-26,28,30,33-36H,7-12,15-16,19-22H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t25-,26-,28?,30?,33-,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S,3S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S,3S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 772.99 g/mol, XLogP of 7.11, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 58449663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).