butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate

C27H32F2N2O5S — CID 86584862

IUPACbutyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](SC(C)=O)C[C@H]1CN(Cc1cc(F)ccc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C27H32F2N2O5S/c1-3-4-12-35-27(34)31-17-24(37-19(2)32)14-23(31)16-30(15-21-13-22(28)10-11-25(21)29)26(33)36-18-20-8-6-5-7-9-20/h5-11,13,23-24H,3-4,12,14-18H2,1-2H3/t23-,24+/m0/s1
InChIKeyCKCLKSMJPKFARX-BJKOFHAPSA-N
MW534.63 g/mol
LogP5.76
Rot. Bonds10

About butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate

butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 86584862) has the molecular formula C27H32F2N2O5S and a molecular weight of 534.63 g/mol. Its IUPAC name is butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID86584862
Molecular FormulaC27H32F2N2O5S
Molecular Weight534.63 g/mol
Exact Mass534.20
IUPAC Namebutyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](SC(C)=O)C[C@H]1CN(Cc1cc(F)ccc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C27H32F2N2O5S/c1-3-4-12-35-27(34)31-17-24(37-19(2)32)14-23(31)16-30(15-21-13-22(28)10-11-25(21)29)26(33)36-18-20-8-6-5-7-9-20/h5-11,13,23-24H,3-4,12,14-18H2,1-2H3/t23-,24+/m0/s1
InChIKeyCKCLKSMJPKFARX-BJKOFHAPSA-N
XLogP5.76
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate (CID 86584862) is butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate is CCCCOC(=O)N1C[C@H](SC(C)=O)C[C@H]1CN(Cc1cc(F)ccc1F)C(=O)OCc1ccccc1.
What is the InChIKey of butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is CKCLKSMJPKFARX-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H32F2N2O5S/c1-3-4-12-35-27(34)31-17-24(37-19(2)32)14-23(31)16-30(15-21-13-22(28)10-11-25(21)29)26(33)36-18-20-8-6-5-7-9-20/h5-11,13,23-24H,3-4,12,14-18H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-4-acetylsulfanyl-2-[[(2,5-difluorophenyl)methyl-phenylmethoxycarbonylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86584862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).