[2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium

C32H33F6N4OS+ — CID 142404710

IUPAC[2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium
SMILESC/C=S(\c1c(F)c(F)c(F)c(F)c1F)N1CC[C@@H]1C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C=[NH2+])c(N)c1F
InChIInChI=1S/C32H32F6N4OS/c1-2-44(31-28(37)26(35)25(34)27(36)29(31)38)42-15-14-23(42)32(43)41(22-13-12-21(16-39)30(40)24(22)33)17-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h2,8-13,16,19,23,39H,3-7,14-15,17,40H2,1H3/p+1/t23-,44?/m1/s1
InChIKeyYLIHIEOQXVWECG-NBWDXOLFSA-O
MW635.70 g/mol
LogP6.00
Rot. Bonds8

About [2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium

[2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium (PubChem CID 142404710) has the molecular formula C32H33F6N4OS+ and a molecular weight of 635.70 g/mol. Its IUPAC name is [2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium.

Molecular Properties

Compound Name[2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium
PubChem CID142404710
Molecular FormulaC32H33F6N4OS+
Molecular Weight635.70 g/mol
Exact Mass635.23
IUPAC Name[2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium
SMILESC/C=S(\c1c(F)c(F)c(F)c(F)c1F)N1CC[C@@H]1C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C=[NH2+])c(N)c1F
InChIInChI=1S/C32H32F6N4OS/c1-2-44(31-28(37)26(35)25(34)27(36)29(31)38)42-15-14-23(42)32(43)41(22-13-12-21(16-39)30(40)24(22)33)17-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h2,8-13,16,19,23,39H,3-7,14-15,17,40H2,1H3/p+1/t23-,44?/m1/s1
InChIKeyYLIHIEOQXVWECG-NBWDXOLFSA-O
XLogP6.00
TPSA75.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.70
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium?
The IUPAC name of [2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium (CID 142404710) is [2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium.
What is the SMILES notation for [2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium?
The canonical SMILES for [2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium is C/C=S(\c1c(F)c(F)c(F)c(F)c1F)N1CC[C@@H]1C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C=[NH2+])c(N)c1F.
What is the InChIKey of [2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium?
The InChIKey is YLIHIEOQXVWECG-NBWDXOLFSA-O. The full InChI is InChI=1S/C32H32F6N4OS/c1-2-44(31-28(37)26(35)25(34)27(36)29(31)38)42-15-14-23(42)32(43)41(22-13-12-21(16-39)30(40)24(22)33)17-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h2,8-13,16,19,23,39H,3-7,14-15,17,40H2,1H3/p+1/t23-,44?/m1/s1.
What are the key properties of [2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium?
[2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium has a molecular weight of 635.70 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[(4-cyclohexylphenyl)methyl-[(2R)-1-[(E)-ethylidene-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl]azetidine-2-carbonyl]amino]-3-fluorophenyl]methylideneazanium is sourced from PubChem (CID 142404710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).