[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C46H51N9O6 — CID 67146220

About [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67146220) has the molecular formula C46H51N9O6 and a molecular weight of 825.97 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67146220
• Molecular Formula: C46H51N9O6
• Molecular Weight: 825.97 g/mol
• Exact Mass: 825.40
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C46H51N9O6/c1-27(2)40(53(3)46(59)60)44(57)55-22-8-12-39(55)42-49-26-37(51-42)31-19-15-29(16-20-31)28-13-17-30(18-14-28)36-25-48-41(50-36)38-11-7-21-54(38)43(56)35(52-45(58)61-4)23-32-24-47-34-10-6-5-9-33(32)34/h5-6,9-10,13-20,24-27,35,38-40,47H,7-8,11-12,21-23H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,59,60)/t35-,38?,39-,40-/m0/s1
• InChIKey: WYGQPPLJEZWVJM-QRVLIQFMSA-N
• XLogP: 7.54
• TPSA: 192.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.97
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67146220) is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C(C)C)N(C)C(=O)O)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

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

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 825.97 g/mol, XLogP of 7.54, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67146220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).