N-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

C27H31F3N2O4S — CID 143155378

IUPACN-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
SMILESC=C(F)/C=C(F)\C=C/CCc1csc(CNC(=O)C(O)C(O)C(=O)N2CCCC2C2C=CC(F)=CC2)c1
InChIInChI=1S/C27H31F3N2O4S/c1-17(28)13-21(30)6-3-2-5-18-14-22(37-16-18)15-31-26(35)24(33)25(34)27(36)32-12-4-7-23(32)19-8-10-20(29)11-9-19/h3,6,8,10-11,13-14,16,19,23-25,33-34H,1-2,4-5,7,9,12,15H2,(H,31,35)/b6-3-,21-13+
InChIKeyGNRMBTIGQMKEKZ-BYMMXNDZSA-N
MW536.62 g/mol
LogP4.33
Rot. Bonds11

About N-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

N-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 143155378) has the molecular formula C27H31F3N2O4S and a molecular weight of 536.62 g/mol. Its IUPAC name is N-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound NameN-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID143155378
Molecular FormulaC27H31F3N2O4S
Molecular Weight536.62 g/mol
Exact Mass536.20
IUPAC NameN-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
SMILESC=C(F)/C=C(F)\C=C/CCc1csc(CNC(=O)C(O)C(O)C(=O)N2CCCC2C2C=CC(F)=CC2)c1
InChIInChI=1S/C27H31F3N2O4S/c1-17(28)13-21(30)6-3-2-5-18-14-22(37-16-18)15-31-26(35)24(33)25(34)27(36)32-12-4-7-23(32)19-8-10-20(29)11-9-19/h3,6,8,10-11,13-14,16,19,23-25,33-34H,1-2,4-5,7,9,12,15H2,(H,31,35)/b6-3-,21-13+
InChIKeyGNRMBTIGQMKEKZ-BYMMXNDZSA-N
XLogP4.33
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-N-[2-[4-[(2,4-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
CID 58751842
N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane
CID 143479266
(Z)-2-amino-3-[[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-fluoromethyl]sulfanylprop-2-enoic acid
CID 70329578
(2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 143478409
(2R,3R)-N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-[2-(4-methylphenyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 11705898
2-[(2R)-1-[(2R,3R)-4-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methylamino]-2,3-dihydroxy-4-oxobutanoyl]pyrrolidin-2-yl]-2-methyl-3H-1,3-thiazole-4-carboxylic acid
CID 143479269
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[4-[(2-methyl-2,3-dihydrobenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
CID 70329803
(2R,3R)-2,3-dihydroxy-4-[(2S)-2-(4-methylcycloheptyl)pyrrolidin-1-yl]-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
CID 143153799
benzyl (2R)-1-[(2R,3R)-4-[(5-benzylthiophen-3-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-2-phenylpiperidine-4-carboxylate
CID 59365218
(2R,3R)-N-[2-[4-[(3-chlorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(2,6-difluorophenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-N-[2-[4-[(3,5-dimethoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-4-oxobutanamide
CID 161471657
(2R,3R)-4-[2-(6-fluoroheptan-2-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
CID 143154239
(2R,3R)-4-[(2R)-2-[[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]sulfanylmethyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-(2-thiophen-2-ylethyl)butanamide
CID 143155603

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of N-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (CID 143155378) is N-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for N-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for N-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is C=C(F)/C=C(F)\C=C/CCc1csc(CNC(=O)C(O)C(O)C(=O)N2CCCC2C2C=CC(F)=CC2)c1.
What is the InChIKey of N-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is GNRMBTIGQMKEKZ-BYMMXNDZSA-N. The full InChI is InChI=1S/C27H31F3N2O4S/c1-17(28)13-21(30)6-3-2-5-18-14-22(37-16-18)15-31-26(35)24(33)25(34)27(36)32-12-4-7-23(32)19-8-10-20(29)11-9-19/h3,6,8,10-11,13-14,16,19,23-25,33-34H,1-2,4-5,7,9,12,15H2,(H,31,35)/b6-3-,21-13+.
What are the key properties of N-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
N-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 536.62 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3Z,5E)-5,7-difluoroocta-3,5,7-trienyl]thiophen-2-yl]methyl]-4-[2-(4-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 143155378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).