methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate

C36H44FN5O5S — CID 142446726

IUPACmethyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
SMILESC=CC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)C3)cc2)C1
InChIInChI=1S/C36H44FN5O5S/c1-3-34(43)42-22-31(23-42)48(45,46)30-12-10-29(11-13-30)41-20-25(21-41)19-40-16-14-26(15-17-40)36(24-38,27-6-4-7-28(37)18-27)32-8-5-9-33(32)39-35(44)47-2/h3-4,6-7,10-13,18,25-26,31-33H,1,5,8-9,14-17,19-23H2,2H3,(H,39,44)/t32-,33-,36-/m0/s1
InChIKeyKHWUVCFCPVRNJZ-UEMWQVMZSA-N
MW677.84 g/mol
LogP4.13
Rot. Bonds10

About methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate (PubChem CID 142446726) has the molecular formula C36H44FN5O5S and a molecular weight of 677.84 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
PubChem CID142446726
Molecular FormulaC36H44FN5O5S
Molecular Weight677.84 g/mol
Exact Mass677.30
IUPAC Namemethyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
SMILESC=CC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)C3)cc2)C1
InChIInChI=1S/C36H44FN5O5S/c1-3-34(43)42-22-31(23-42)48(45,46)30-12-10-29(11-13-30)41-20-25(21-41)19-40-16-14-26(15-17-40)36(24-38,27-6-4-7-28(37)18-27)32-8-5-9-33(32)39-35(44)47-2/h3-4,6-7,10-13,18,25-26,31-33H,1,5,8-9,14-17,19-23H2,2H3,(H,39,44)/t32-,33-,36-/m0/s1
InChIKeyKHWUVCFCPVRNJZ-UEMWQVMZSA-N
XLogP4.13
TPSA123.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.84
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate (CID 142446726) is methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate is C=CC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](C#N)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)C3)cc2)C1.
What is the InChIKey of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate?
The InChIKey is KHWUVCFCPVRNJZ-UEMWQVMZSA-N. The full InChI is InChI=1S/C36H44FN5O5S/c1-3-34(43)42-22-31(23-42)48(45,46)30-12-10-29(11-13-30)41-20-25(21-41)19-40-16-14-26(15-17-40)36(24-38,27-6-4-7-28(37)18-27)32-8-5-9-33(32)39-35(44)47-2/h3-4,6-7,10-13,18,25-26,31-33H,1,5,8-9,14-17,19-23H2,2H3,(H,39,44)/t32-,33-,36-/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate has a molecular weight of 677.84 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate is sourced from PubChem (CID 142446726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).