(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

C29H42FN5O4S — CID 58737896

IUPAC(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
SMILESCC(C)CN1CCN([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)CS1(=O)=O
InChIInChI=1S/C29H42FN5O4S/c1-20(2)18-35-15-14-34(19-40(35,38)39)22(4)29(37)33-27(17-23-8-6-5-7-9-23)26(31)16-21(3)28(36)32-25-12-10-24(30)11-13-25/h5-13,20-22,26-27H,14-19,31H2,1-4H3,(H,32,36)(H,33,37)/t21-,22+,26+,27+/m1/s1
InChIKeyCNSNPNRLTZRKHU-SEEQBUNISA-N
MW575.75 g/mol
LogP2.79
Rot. Bonds12

About (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

(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 (PubChem CID 58737896) has the molecular formula C29H42FN5O4S and a molecular weight of 575.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58737896
Molecular FormulaC29H42FN5O4S
Molecular Weight575.75 g/mol
Exact Mass575.29
IUPAC Name(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
SMILESCC(C)CN1CCN([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)CS1(=O)=O
InChIInChI=1S/C29H42FN5O4S/c1-20(2)18-35-15-14-34(19-40(35,38)39)22(4)29(37)33-27(17-23-8-6-5-7-9-23)26(31)16-21(3)28(36)32-25-12-10-24(30)11-13-25/h5-13,20-22,26-27H,14-19,31H2,1-4H3,(H,32,36)(H,33,37)/t21-,22+,26+,27+/m1/s1
InChIKeyCNSNPNRLTZRKHU-SEEQBUNISA-N
XLogP2.79
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.75
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-[[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-[[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-[[(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]-3-methoxy-5-[(2R)-2-(2-methylpropyl)pyrrolidine-1-carbonyl]benzamide
CID 58737812
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CN1CCN([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)CS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is CNSNPNRLTZRKHU-SEEQBUNISA-N. The full InChI is InChI=1S/C29H42FN5O4S/c1-20(2)18-35-15-14-34(19-40(35,38)39)22(4)29(37)33-27(17-23-8-6-5-7-9-23)26(31)16-21(3)28(36)32-25-12-10-24(30)11-13-25/h5-13,20-22,26-27H,14-19,31H2,1-4H3,(H,32,36)(H,33,37)/t21-,22+,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 575.75 g/mol, XLogP of 2.79, 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-N-(4-fluorophenyl)-2-methyl-5-[[(2S)-2-[2-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]propanoyl]amino]-6-phenylhexanamide is sourced from PubChem (CID 58737896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).