(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

C32H40FN5O4S — CID 58737976

IUPAC(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
SMILESC[C@H](C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N1CCN(Cc2ccccc2)S(=O)(=O)C1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C32H40FN5O4S/c1-23(31(39)35-28-15-13-27(33)14-16-28)19-29(34)30(20-25-9-5-3-6-10-25)36-32(40)24(2)37-17-18-38(43(41,42)22-37)21-26-11-7-4-8-12-26/h3-16,23-24,29-30H,17-22,34H2,1-2H3,(H,35,39)(H,36,40)/t23-,24+,29+,30+/m1/s1
InChIKeyGIXXVKNEWFCKOO-GCDSYTDFSA-N
MW609.77 g/mol
LogP3.34
Rot. Bonds12

About (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

(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 (PubChem CID 58737976) has the molecular formula C32H40FN5O4S and a molecular weight of 609.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58737976
Molecular FormulaC32H40FN5O4S
Molecular Weight609.77 g/mol
Exact Mass609.28
IUPAC Name(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
SMILESC[C@H](C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N1CCN(Cc2ccccc2)S(=O)(=O)C1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C32H40FN5O4S/c1-23(31(39)35-28-15-13-27(33)14-16-28)19-29(34)30(20-25-9-5-3-6-10-25)36-32(40)24(2)37-17-18-38(43(41,42)22-37)21-26-11-7-4-8-12-26/h3-16,23-24,29-30H,17-22,34H2,1-2H3,(H,35,39)(H,36,40)/t23-,24+,29+,30+/m1/s1
InChIKeyGIXXVKNEWFCKOO-GCDSYTDFSA-N
XLogP3.34
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.77
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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-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-[[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-(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
(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
(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
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]-3-(methylamino)-5-pentan-3-yloxybenzamide
CID 142843867
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]-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](C[C@H](N)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N1CCN(Cc2ccccc2)S(=O)(=O)C1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is GIXXVKNEWFCKOO-GCDSYTDFSA-N. The full InChI is InChI=1S/C32H40FN5O4S/c1-23(31(39)35-28-15-13-27(33)14-16-28)19-29(34)30(20-25-9-5-3-6-10-25)36-32(40)24(2)37-17-18-38(43(41,42)22-37)21-26-11-7-4-8-12-26/h3-16,23-24,29-30H,17-22,34H2,1-2H3,(H,35,39)(H,36,40)/t23-,24+,29+,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 609.77 g/mol, XLogP of 3.34, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58737976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).