methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C46H60FN7O10 — CID 70843766

About methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70843766) has the molecular formula C46H60FN7O10 and a molecular weight of 890.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70843766
• Molecular Formula: C46H60FN7O10
• Molecular Weight: 890.02 g/mol
• Exact Mass: 889.44
• IUPAC Name: methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC(O)C1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3[C@@H](O)CCN3C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc2)c2ccc(F)cc2)cc1)C(C)(C)C
• InChI: InChI=1S/C46H60FN7O10/c1-45(2,3)37(50-43(61)63-7)41(59)53-23-21-33(55)35(53)39(57)48-30-15-9-27(10-16-30)25-52(32-19-13-29(47)14-20-32)26-28-11-17-31(18-12-28)49-40(58)36-34(56)22-24-54(36)42(60)38(46(4,5)6)51-44(62)64-8/h9-20,33-38,55-56H,21-26H2,1-8H3,(H,48,57)(H,49,58)(H,50,61)(H,51,62)/t33-,34?,35-,36?,37+,38+/m0/s1
• InChIKey: AXHVLRQBBMYDTK-APCGIYTKSA-N
• XLogP: 4.37
• TPSA: 219.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.02
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70843766) is methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC(O)C1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3[C@@H](O)CCN3C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc2)c2ccc(F)cc2)cc1)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AXHVLRQBBMYDTK-APCGIYTKSA-N. The full InChI is InChI=1S/C46H60FN7O10/c1-45(2,3)37(50-43(61)63-7)41(59)53-23-21-33(55)35(53)39(57)48-30-15-9-27(10-16-30)25-52(32-19-13-29(47)14-20-32)26-28-11-17-31(18-12-28)49-40(58)36-34(56)22-24-54(36)42(60)38(46(4,5)6)51-44(62)64-8/h9-20,33-38,55-56H,21-26H2,1-8H3,(H,48,57)(H,49,58)(H,50,61)(H,51,62)/t33-,34?,35-,36?,37+,38+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 890.02 g/mol, XLogP of 4.37, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,3S)-2-[[4-[[4-fluoro-N-[[4-[[3-hydroxy-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]-3-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70843766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).