[(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C51H62FN9O6 — CID 87945124

About [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 87945124) has the molecular formula C51H62FN9O6 and a molecular weight of 916.11 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 87945124
• Molecular Formula: C51H62FN9O6
• Molecular Weight: 916.11 g/mol
• Exact Mass: 915.48
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc([C@H]3CC[C@H](c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)(C)C)[nH]5)cc4)N3c3ccc(F)cc3)cc2)[nH]1)C(C)(C)C
• InChI: InChI=1S/C51H62FN9O6/c1-50(2,3)42(57-48(64)65)46(62)59-26-8-10-40(59)44-53-28-36(55-44)30-12-16-32(17-13-30)38-24-25-39(61(38)35-22-20-34(52)21-23-35)33-18-14-31(15-19-33)37-29-54-45(56-37)41-11-9-27-60(41)47(63)43(51(4,5)6)58-49(66)67-7/h12-23,28-29,38-43,57H,8-11,24-27H2,1-7H3,(H,53,55)(H,54,56)(H,58,66)(H,64,65)/t38-,39-,40+,41+,42-,43-/m1/s1
• InChIKey: FCQFCCDHSZMCSR-AOXICKKISA-N
• XLogP: 9.47
• TPSA: 188.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.11
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 87945124) is [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc([C@H]3CC[C@H](c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)(C)C)[nH]5)cc4)N3c3ccc(F)cc3)cc2)[nH]1)C(C)(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is FCQFCCDHSZMCSR-AOXICKKISA-N. The full InChI is InChI=1S/C51H62FN9O6/c1-50(2,3)42(57-48(64)65)46(62)59-26-8-10-40(59)44-53-28-36(55-44)30-12-16-32(17-13-30)38-24-25-39(61(38)35-22-20-34(52)21-23-35)33-18-14-31(15-19-33)37-29-54-45(56-37)41-11-9-27-60(41)47(63)43(51(4,5)6)58-49(66)67-7/h12-23,28-29,38-43,57H,8-11,24-27H2,1-7H3,(H,53,55)(H,54,56)(H,58,66)(H,64,65)/t38-,39-,40+,41+,42-,43-/m1/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 916.11 g/mol, XLogP of 9.47, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87945124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).