(dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid

C28H40FN5O6S — CID 69236719

IUPAC(dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid
SMILESCN(C)S(=O)(=O)NN(C(=O)O)[C@@H](CCCCCC1(Cc2ccc(F)cc2)CCC1)C(O)C(=O)NCc1cccnc1
InChIInChI=1S/C28H40FN5O6S/c1-33(2)41(39,40)32-34(27(37)38)24(25(35)26(36)31-20-22-8-6-17-30-19-22)9-4-3-5-14-28(15-7-16-28)18-21-10-12-23(29)13-11-21/h6,8,10-13,17,19,24-25,32,35H,3-5,7,9,14-16,18,20H2,1-2H3,(H,31,36)(H,37,38)/t24-,25?/m0/s1
InChIKeyIUTKCTQEOPLDJR-SKCDSABHSA-N
MW593.72 g/mol
LogP3.22
Rot. Bonds16

About (dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid

(dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid (PubChem CID 69236719) has the molecular formula C28H40FN5O6S and a molecular weight of 593.72 g/mol. Its IUPAC name is (dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid.

Molecular Properties

Compound Name(dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid
PubChem CID69236719
Molecular FormulaC28H40FN5O6S
Molecular Weight593.72 g/mol
Exact Mass593.27
IUPAC Name(dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid
SMILESCN(C)S(=O)(=O)NN(C(=O)O)[C@@H](CCCCCC1(Cc2ccc(F)cc2)CCC1)C(O)C(=O)NCc1cccnc1
InChIInChI=1S/C28H40FN5O6S/c1-33(2)41(39,40)32-34(27(37)38)24(25(35)26(36)31-20-22-8-6-17-30-19-22)9-4-3-5-14-28(15-7-16-28)18-21-10-12-23(29)13-11-21/h6,8,10-13,17,19,24-25,32,35H,3-5,7,9,14-16,18,20H2,1-2H3,(H,31,36)(H,37,38)/t24-,25?/m0/s1
InChIKeyIUTKCTQEOPLDJR-SKCDSABHSA-N
XLogP3.22
TPSA152.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl N-[(3S)-7-[[iodo(methyl)sulfinamoyl]amino]-1,2-dioxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate
CID 142267740
(2S)-2-(dimethylsulfamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348899
2-(4-fluoro-N-methylsulfonylanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 53281365
(2S)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 40624060
1-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide
CID 51155660
[(2R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutan-2-yl]-[(2R,3S)-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamic acid
CID 152750290
(2S)-2-[[2-(4-fluorophenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)propanamide
CID 110347875
N-[(4-fluorophenyl)methyl]-2-phenyl-3-pyridin-3-ylpropanamide
CID 110409718
(2S)-2-hydroxy-4-phenyl-N-(pyridin-3-ylmethyl)butanamide
CID 169192519
2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)butanamide
CID 25252601
(5S)-3-(4-fluorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-4H-1,2-oxazole-5-carboxamide
CID 100815912
tert-butyl N-[(3S)-7-[[dimethylamino(dihydroxy)-λ4-sulfanyl]amino]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)heptan-3-yl]carbamate
CID 59682888

Frequently Asked Questions

What is the IUPAC name of (dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid?
The IUPAC name of (dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid (CID 69236719) is (dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid.
What is the SMILES notation for (dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid?
The canonical SMILES for (dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid is CN(C)S(=O)(=O)NN(C(=O)O)[C@@H](CCCCCC1(Cc2ccc(F)cc2)CCC1)C(O)C(=O)NCc1cccnc1.
What is the InChIKey of (dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid?
The InChIKey is IUTKCTQEOPLDJR-SKCDSABHSA-N. The full InChI is InChI=1S/C28H40FN5O6S/c1-33(2)41(39,40)32-34(27(37)38)24(25(35)26(36)31-20-22-8-6-17-30-19-22)9-4-3-5-14-28(15-7-16-28)18-21-10-12-23(29)13-11-21/h6,8,10-13,17,19,24-25,32,35H,3-5,7,9,14-16,18,20H2,1-2H3,(H,31,36)(H,37,38)/t24-,25?/m0/s1.
What are the key properties of (dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid?
(dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid has a molecular weight of 593.72 g/mol, XLogP of 3.22, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (dimethylsulfamoylamino)-[(3S)-8-[1-[(4-fluorophenyl)methyl]cyclobutyl]-2-hydroxy-1-oxo-1-(pyridin-3-ylmethylamino)octan-3-yl]carbamic acid is sourced from PubChem (CID 69236719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).