methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-4-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]carbamate

C42H52FN7O10 — CID 140555651

About methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-4-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-4-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 140555651) has the molecular formula C42H52FN7O10 and a molecular weight of 833.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-4-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-4-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 140555651
• Molecular Formula: C42H52FN7O10
• Molecular Weight: 833.91 g/mol
• Exact Mass: 833.38
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-4-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CCO)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CN(Cc2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@H](CCO)NC(=O)OC)cc2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C42H52FN7O10/c1-59-39(57)46-33(17-23-51)35(53)49-21-3-19-41(49,37(44)55)29-9-5-27(6-10-29)25-48(32-15-13-31(43)14-16-32)26-28-7-11-30(12-8-28)42(38(45)56)20-4-22-50(42)36(54)34(18-24-52)47-40(58)60-2/h5-16,33-34,51-52H,3-4,17-26H2,1-2H3,(H2,44,55)(H2,45,56)(H,46,57)(H,47,58)/t33-,34-,41-,42-/m0/s1
• InChIKey: SRXWTJLMXQELEF-FMWQYVROSA-N
• XLogP: 1.85
• TPSA: 247.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.91
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-4-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-4-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]carbamate (CID 140555651) is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-4-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-4-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-4-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](CCO)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CN(Cc2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@H](CCO)NC(=O)OC)cc2)c2ccc(F)cc2)cc1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-4-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]carbamate?

The InChIKey is SRXWTJLMXQELEF-FMWQYVROSA-N. The full InChI is InChI=1S/C42H52FN7O10/c1-59-39(57)46-33(17-23-51)35(53)49-21-3-19-41(49,37(44)55)29-9-5-27(6-10-29)25-48(32-15-13-31(43)14-16-32)26-28-7-11-30(12-8-28)42(38(45)56)20-4-22-50(42)36(54)34(18-24-52)47-40(58)60-2/h5-16,33-34,51-52H,3-4,17-26H2,1-2H3,(H2,44,55)(H2,45,56)(H,46,57)(H,47,58)/t33-,34-,41-,42-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-4-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-4-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 833.91 g/mol, XLogP of 1.85, 17 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)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-4-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140555651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).