methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C46H51N9O6 — CID 67462170

About methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 67462170) has the molecular formula C46H51N9O6 and a molecular weight of 825.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 67462170
• Molecular Formula: C46H51N9O6
• Molecular Weight: 825.97 g/mol
• Exact Mass: 825.40
• IUPAC Name: methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@](C)(OC(N)=O)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C46H51N9O6/c1-27(2)46(3,61-44(47)58)43(57)55-22-8-12-39(55)41-50-26-37(52-41)31-19-15-29(16-20-31)28-13-17-30(18-14-28)36-25-49-40(51-36)38-11-7-21-54(38)42(56)35(53-45(59)60-4)23-32-24-48-34-10-6-5-9-33(32)34/h5-6,9-10,13-20,24-27,35,38-39,48H,7-8,11-12,21-23H2,1-4H3,(H2,47,58)(H,49,51)(H,50,52)(H,53,59)/t35-,38?,39-,46-/m0/s1
• InChIKey: GHKCMXLZUDUIFH-ZFMQSCHUSA-N
• XLogP: 7.42
• TPSA: 204.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.97
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 67462170) is methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@](C)(OC(N)=O)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is GHKCMXLZUDUIFH-ZFMQSCHUSA-N. The full InChI is InChI=1S/C46H51N9O6/c1-27(2)46(3,61-44(47)58)43(57)55-22-8-12-39(55)41-50-26-37(52-41)31-19-15-29(16-20-31)28-13-17-30(18-14-28)36-25-49-40(51-36)38-11-7-21-54(38)42(56)35(53-45(59)60-4)23-32-24-48-34-10-6-5-9-33(32)34/h5-6,9-10,13-20,24-27,35,38-39,48H,7-8,11-12,21-23H2,1-4H3,(H2,47,58)(H,49,51)(H,50,52)(H,53,59)/t35-,38?,39-,46-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 825.97 g/mol, XLogP of 7.42, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67462170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).