[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C51H62F2N10O6 — CID 88868424

About [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 88868424) has the molecular formula C51H62F2N10O6 and a molecular weight of 949.12 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 88868424
• Molecular Formula: C51H62F2N10O6
• Molecular Weight: 949.12 g/mol
• Exact Mass: 948.48
• IUPAC Name: [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)N3c3cc(F)c(N4C[C@H]5CC[C@H]5C4)c(F)c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C51H62F2N10O6/c1-26(2)43(58-50(66)67)48(64)61-18-6-8-41(61)46-54-35-14-12-28(20-37(35)56-46)39-16-17-40(63(39)32-22-33(52)45(34(53)23-32)60-24-30-10-11-31(30)25-60)29-13-15-36-38(21-29)57-47(55-36)42-9-7-19-62(42)49(65)44(27(3)4)59-51(68)69-5/h12-15,20-23,26-27,30-31,39-44,58H,6-11,16-19,24-25H2,1-5H3,(H,54,56)(H,55,57)(H,59,68)(H,66,67)/t30-,31+,39-,40-,41+,42+,43+,44+/m1/s1
• InChIKey: ZYWGGPBCDUTBPP-POBMYJFRSA-N
• XLogP: 8.65
• TPSA: 192.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.12
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 88868424) is [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)N3c3cc(F)c(N4C[C@H]5CC[C@H]5C4)c(F)c3)cc2[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is ZYWGGPBCDUTBPP-POBMYJFRSA-N. The full InChI is InChI=1S/C51H62F2N10O6/c1-26(2)43(58-50(66)67)48(64)61-18-6-8-41(61)46-54-35-14-12-28(20-37(35)56-46)39-16-17-40(63(39)32-22-33(52)45(34(53)23-32)60-24-30-10-11-31(30)25-60)29-13-15-36-38(21-29)57-47(55-36)42-9-7-19-62(42)49(65)44(27(3)4)59-51(68)69-5/h12-15,20-23,26-27,30-31,39-44,58H,6-11,16-19,24-25H2,1-5H3,(H,54,56)(H,55,57)(H,59,68)(H,66,67)/t30-,31+,39-,40-,41+,42+,43+,44+/m1/s1.

What are the key properties of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 949.12 g/mol, XLogP of 8.65, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[4-[(1S,5R)-3-azabicyclo[3.2.0]heptan-3-yl]-3,5-difluorophenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 88868424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).