methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-carbamoyloxy-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C48H54N10O7 — CID 67463725

About methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-carbamoyloxy-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-carbamoyloxy-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 67463725) has the molecular formula C48H54N10O7 and a molecular weight of 883.02 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-carbamoyloxy-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-carbamoyloxy-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 67463725
• Molecular Formula: C48H54N10O7
• Molecular Weight: 883.02 g/mol
• Exact Mass: 882.42
• IUPAC Name: methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-carbamoyloxy-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@](C)(Cc5cn(Cc6ccccc6)cn5)OC(N)=O)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C48H54N10O7/c1-30(63-3)41(55-47(62)64-4)44(59)57-22-8-12-39(57)42-50-25-37(53-42)34-18-14-32(15-19-34)33-16-20-35(21-17-33)38-26-51-43(54-38)40-13-9-23-58(40)45(60)48(2,65-46(49)61)24-36-28-56(29-52-36)27-31-10-6-5-7-11-31/h5-7,10-11,14-21,25-26,28-30,39-41H,8-9,12-13,22-24,27H2,1-4H3,(H2,49,61)(H,50,53)(H,51,54)(H,55,62)/t30-,39?,40+,41+,48+/m1/s1
• InChIKey: PCUHDXYUHUUWNX-JXWLYEFHSA-N
• XLogP: 6.56
• TPSA: 215.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.02
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-carbamoyloxy-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-carbamoyloxy-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 67463725) is methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-carbamoyloxy-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-carbamoyloxy-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-carbamoyloxy-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@](C)(Cc5cn(Cc6ccccc6)cn5)OC(N)=O)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-carbamoyloxy-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is PCUHDXYUHUUWNX-JXWLYEFHSA-N. The full InChI is InChI=1S/C48H54N10O7/c1-30(63-3)41(55-47(62)64-4)44(59)57-22-8-12-39(57)42-50-25-37(53-42)34-18-14-32(15-19-34)33-16-20-35(21-17-33)38-26-51-43(54-38)40-13-9-23-58(40)45(60)48(2,65-46(49)61)24-36-28-56(29-52-36)27-31-10-6-5-7-11-31/h5-7,10-11,14-21,25-26,28-30,39-41H,8-9,12-13,22-24,27H2,1-4H3,(H2,49,61)(H,50,53)(H,51,54)(H,55,62)/t30-,39?,40+,41+,48+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-carbamoyloxy-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-carbamoyloxy-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 883.02 g/mol, XLogP of 6.56, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-(1-benzylimidazol-4-yl)-2-carbamoyloxy-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67463725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).