methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C55H74F2N8O10S — CID 146330446

About methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 146330446) has the molecular formula C55H74F2N8O10S and a molecular weight of 1077.31 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 146330446
• Molecular Formula: C55H74F2N8O10S
• Molecular Weight: 1077.31 g/mol
• Exact Mass: 1076.52
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)cc3)N2c2cc(F)c(N3CCS4(CCCCC4)CC3)c(F)c2)cc1)[C@@H](C)OC
• InChI: InChI=1S/C55H74F2N8O10S/c1-34(72-3)47(60-54(70)74-5)52(68)63-24-10-12-45(63)50(66)58-38-18-14-36(15-19-38)43-22-23-44(65(43)40-32-41(56)49(42(57)33-40)62-26-30-76(31-27-62)28-8-7-9-29-76)37-16-20-39(21-17-37)59-51(67)46-13-11-25-64(46)53(69)48(35(2)73-4)61-55(71)75-6/h14-21,32-35,43-48H,7-13,22-31H2,1-6H3,(H,58,66)(H,59,67)(H,60,70)(H,61,71)/t34-,35-,43+,44+,45+,46+,47+,48+/m1/s1
• InChIKey: FDYSLXOJYHTFNU-FAIGVFBCSA-N
• XLogP: 7.23
• TPSA: 200.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.31
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 146330446) is methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)cc3)N2c2cc(F)c(N3CCS4(CCCCC4)CC3)c(F)c2)cc1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is FDYSLXOJYHTFNU-FAIGVFBCSA-N. The full InChI is InChI=1S/C55H74F2N8O10S/c1-34(72-3)47(60-54(70)74-5)52(68)63-24-10-12-45(63)50(66)58-38-18-14-36(15-19-38)43-22-23-44(65(43)40-32-41(56)49(42(57)33-40)62-26-30-76(31-27-62)28-8-7-9-29-76)37-16-20-39(21-17-37)59-51(67)46-13-11-25-64(46)53(69)48(35(2)73-4)61-55(71)75-6/h14-21,32-35,43-48H,7-13,22-31H2,1-6H3,(H,58,66)(H,59,67)(H,60,70)(H,61,71)/t34-,35-,43+,44+,45+,46+,47+,48+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 1077.31 g/mol, XLogP of 7.23, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-[3,5-difluoro-4-(6λ4-thia-3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[4-[[(2S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146330446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).