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

C45H53N9O6 — CID 59610358

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59610358) has the molecular formula C45H53N9O6 and a molecular weight of 815.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidin-4-yl]-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-[(2S)-2-[5-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59610358
• Molecular Formula: C45H53N9O6
• Molecular Weight: 815.98 g/mol
• Exact Mass: 815.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidin-4-yl]-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)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CN(c6ccccc6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C45H53N9O6/c1-27(2)38(50-44(57)59-5)42(55)53-22-10-13-36(53)40-46-23-34(48-40)31-18-14-29(15-19-31)30-16-20-32(21-17-30)35-24-47-41(49-35)37-25-52(33-11-8-7-9-12-33)26-54(37)43(56)39(28(3)4)51-45(58)60-6/h7-9,11-12,14-21,23-24,27-28,36-39H,10,13,22,25-26H2,1-6H3,(H,46,48)(H,47,49)(H,50,57)(H,51,58)/t36-,37-,38-,39-/m0/s1
• InChIKey: VTLWJTVOSAMUFE-GTKRZRNESA-N
• XLogP: 6.91
• TPSA: 177.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.98
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidin-4-yl]-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-[(2S)-2-[5-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59610358) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidin-4-yl]-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-[(2S)-2-[5-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidin-4-yl]-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-[(2S)-2-[5-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidin-4-yl]-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)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CN(c6ccccc6)CN5C(=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-[(2S)-2-[5-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidin-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VTLWJTVOSAMUFE-GTKRZRNESA-N. The full InChI is InChI=1S/C45H53N9O6/c1-27(2)38(50-44(57)59-5)42(55)53-22-10-13-36(53)40-46-23-34(48-40)31-18-14-29(15-19-31)30-16-20-32(21-17-30)35-24-47-41(49-35)37-25-52(33-11-8-7-9-12-33)26-54(37)43(56)39(28(3)4)51-45(58)60-6/h7-9,11-12,14-21,23-24,27-28,36-39H,10,13,22,25-26H2,1-6H3,(H,46,48)(H,47,49)(H,50,57)(H,51,58)/t36-,37-,38-,39-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidin-4-yl]-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 815.98 g/mol, XLogP of 6.91, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-phenylimidazolidin-4-yl]-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 59610358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).