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

C44H58N8O6 — CID 59372533

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

methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 59372533) has the molecular formula C44H58N8O6 and a molecular weight of 795.00 g/mol. Its IUPAC name is methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• PubChem CID: 59372533
• Molecular Formula: C44H58N8O6
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.45
• IUPAC Name: methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• SMILES: CCC(CC)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(CC)CC)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C44H58N8O6/c1-7-27(8-2)37(49-43(55)57-5)41(53)51-23-11-13-35(51)39-45-25-33(47-39)31-19-15-29(16-20-31)30-17-21-32(22-18-30)34-26-46-40(48-34)36-14-12-24-52(36)42(54)38(28(9-3)10-4)50-44(56)58-6/h15-22,25-28,35-38H,7-14,23-24H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t35-,36-,37-,38-/m0/s1
• InChIKey: VLGYUEIXXYKWCA-ZQWQDMLBSA-N
• XLogP: 7.78
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (CID 59372533) is methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is CCC(CC)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(CC)CC)[nH]4)cc3)cc2)[nH]1.

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

The InChIKey is VLGYUEIXXYKWCA-ZQWQDMLBSA-N. The full InChI is InChI=1S/C44H58N8O6/c1-7-27(8-2)37(49-43(55)57-5)41(53)51-23-11-13-35(51)39-45-25-33(47-39)31-19-15-29(16-20-31)30-17-21-32(22-18-30)34-26-46-40(48-34)36-14-12-24-52(36)42(54)38(28(9-3)10-4)50-44(56)58-6/h15-22,25-28,35-38H,7-14,23-24H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56)/t35-,36-,37-,38-/m0/s1.

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

methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 795.00 g/mol, XLogP of 7.78, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 59372533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).