methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate

C41H50N8O7 — CID 122650772

About methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate

methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate (PubChem CID 122650772) has the molecular formula C41H50N8O7 and a molecular weight of 766.90 g/mol. Its IUPAC name is methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
• PubChem CID: 122650772
• Molecular Formula: C41H50N8O7
• Molecular Weight: 766.90 g/mol
• Exact Mass: 766.38
• IUPAC Name: methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@@H]1CC[C@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc4)cc3)[nH]2)C1
• InChI: InChI=1S/C41H50N8O7/c1-24(54-2)35(47-41(53)56-4)39(51)49-20-6-8-34(49)37-43-23-32(46-37)28-15-11-26(12-16-28)25-9-13-27(14-10-25)31-22-42-36(45-31)33-7-5-19-48(33)38(50)29-17-18-30(21-29)44-40(52)55-3/h9-16,22-24,29-30,33-35H,5-8,17-21H2,1-4H3,(H,42,45)(H,43,46)(H,44,52)(H,47,53)/t24-,29+,30-,33+,34?,35+/m1/s1
• InChIKey: KBJOAAHYUVERNM-IDMYFTNWSA-N
• XLogP: 5.74
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.90
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate (CID 122650772) is methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate is COC(=O)N[C@@H]1CC[C@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc(C6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]5)cc4)cc3)[nH]2)C1.

What is the InChIKey of methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?

The InChIKey is KBJOAAHYUVERNM-IDMYFTNWSA-N. The full InChI is InChI=1S/C41H50N8O7/c1-24(54-2)35(47-41(53)56-4)39(51)49-20-6-8-34(49)37-43-23-32(46-37)28-15-11-26(12-16-28)25-9-13-27(14-10-25)31-22-42-36(45-31)33-7-5-19-48(33)38(50)29-17-18-30(21-29)44-40(52)55-3/h9-16,22-24,29-30,33-35H,5-8,17-21H2,1-4H3,(H,42,45)(H,43,46)(H,44,52)(H,47,53)/t24-,29+,30-,33+,34?,35+/m1/s1.

What are the key properties of methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?

methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate has a molecular weight of 766.90 g/mol, XLogP of 5.74, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate is sourced from PubChem (CID 122650772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).