methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C36H44N8O6 — CID 25135026

About methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 25135026) has the molecular formula C36H44N8O6 and a molecular weight of 684.80 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 25135026
• Molecular Formula: C36H44N8O6
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.34
• IUPAC Name: methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C36H44N8O6/c1-20(2)29(41-35(47)49-5)32(45)43-34-38-19-27(40-34)25-15-11-23(12-16-25)22-9-13-24(14-10-22)26-18-37-31(39-26)28-8-7-17-44(28)33(46)30(21(3)4)42-36(48)50-6/h9-16,18-21,28-30H,7-8,17H2,1-6H3,(H,37,39)(H,41,47)(H,42,48)(H2,38,40,43,45)/t28-,29+,30+/m1/s1
• InChIKey: ACRJLRNFENLTMS-NGDRWEMDSA-N
• XLogP: 5.50
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.80
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 25135026) is methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ncc(-c2ccc(-c3ccc(-c4cnc([C@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ACRJLRNFENLTMS-NGDRWEMDSA-N. The full InChI is InChI=1S/C36H44N8O6/c1-20(2)29(41-35(47)49-5)32(45)43-34-38-19-27(40-34)25-15-11-23(12-16-25)22-9-13-24(14-10-22)26-18-37-31(39-26)28-8-7-17-44(28)33(46)30(21(3)4)42-36(48)50-6/h9-16,18-21,28-30H,7-8,17H2,1-6H3,(H,37,39)(H,41,47)(H,42,48)(H2,38,40,43,45)/t28-,29+,30+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 684.80 g/mol, XLogP of 5.50, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 25135026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).