(2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide

C28H40FN5O4S — CID 58737836

IUPAC(2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
SMILESCC(C)N1CCN(C(C)(C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C28H40FN5O4S/c1-19(2)33-15-16-34(39(33,37)38)28(4,5)27(36)32-25(18-21-9-7-6-8-10-21)24(30)17-20(3)26(35)31-23-13-11-22(29)12-14-23/h6-14,19-20,24-25H,15-18,30H2,1-5H3,(H,31,35)(H,32,36)/t20-,24+,25+/m1/s1
InChIKeySAJKNVCEOZWWKQ-YNJKOYDBSA-N
MW561.72 g/mol
LogP2.89
Rot. Bonds11

About (2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide

(2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide (PubChem CID 58737836) has the molecular formula C28H40FN5O4S and a molecular weight of 561.72 g/mol. Its IUPAC name is (2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
PubChem CID58737836
Molecular FormulaC28H40FN5O4S
Molecular Weight561.72 g/mol
Exact Mass561.28
IUPAC Name(2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
SMILESCC(C)N1CCN(C(C)(C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)S1(=O)=O
InChIInChI=1S/C28H40FN5O4S/c1-19(2)33-15-16-34(39(33,37)38)28(4,5)27(36)32-25(18-21-9-7-6-8-10-21)24(30)17-20(3)26(35)31-23-13-11-22(29)12-14-23/h6-14,19-20,24-25H,15-18,30H2,1-5H3,(H,31,35)(H,32,36)/t20-,24+,25+/m1/s1
InChIKeySAJKNVCEOZWWKQ-YNJKOYDBSA-N
XLogP2.89
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.72
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S,5S)-4-amino-5-[[2-[2-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
CID 58738186
(2R,4S,5S)-4-amino-5-[[2-(4-cyclopropyl-2,3-dioxopiperazin-1-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
CID 58738161
(2R,4S,5S)-4-amino-N-(4-fluorophenyl)-2-methyl-5-[[(2S)-2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]propanoyl]amino]-6-phenylhexanamide
CID 58737896
(2R,4S,5S)-4-amino-5-[[(2S)-2-(2-benzyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
CID 58737976
(2R,4S,5S)-4-amino-5-[[(2S)-2-(2-butyl-1,1-dioxo-1,2,5-thiadiazinan-5-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
CID 58738029
(2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
CID 58738223
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2S)-2-ethylpyrrolidine-1-carbonyl]thiophene-2-carboxamide
CID 58737979
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-2-carboxamide
CID 58738101
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxamide
CID 58737899
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-pentan-3-yloxybenzamide
CID 58737832
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-ethoxy-5-propan-2-yloxybenzamide
CID 58738127
N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-(methylamino)-5-pentan-3-yloxybenzamide
CID 142843867

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide?
The IUPAC name of (2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide (CID 58737836) is (2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide.
What is the SMILES notation for (2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide?
The canonical SMILES for (2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide is CC(C)N1CCN(C(C)(C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)S1(=O)=O.
What is the InChIKey of (2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide?
The InChIKey is SAJKNVCEOZWWKQ-YNJKOYDBSA-N. The full InChI is InChI=1S/C28H40FN5O4S/c1-19(2)33-15-16-34(39(33,37)38)28(4,5)27(36)32-25(18-21-9-7-6-8-10-21)24(30)17-20(3)26(35)31-23-13-11-22(29)12-14-23/h6-14,19-20,24-25H,15-18,30H2,1-5H3,(H,31,35)(H,32,36)/t20-,24+,25+/m1/s1.
What are the key properties of (2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide?
(2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide has a molecular weight of 561.72 g/mol, XLogP of 2.89, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-4-amino-5-[[2-(1,1-dioxo-5-propan-2-yl-1,2,5-thiadiazolidin-2-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide is sourced from PubChem (CID 58737836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).