(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

C30H42FN5O4S — CID 58738186

IUPAC(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
SMILESC[C@H](C[C@H](N)[C@H](Cc1ccccc1)NC(=O)C(C)(C)N1CCN(CC2CC2)S(=O)(=O)C1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C30H42FN5O4S/c1-21(28(37)33-25-13-11-24(31)12-14-25)17-26(32)27(18-22-7-5-4-6-8-22)34-29(38)30(2,3)35-15-16-36(19-23-9-10-23)41(39,40)20-35/h4-8,11-14,21,23,26-27H,9-10,15-20,32H2,1-3H3,(H,33,37)(H,34,38)/t21-,26+,27+/m1/s1
InChIKeyBFDSQPWLLMDQRV-AIGMYPEUSA-N
MW587.76 g/mol
LogP2.94
Rot. Bonds12

About (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

(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 (PubChem CID 58738186) has the molecular formula C30H42FN5O4S and a molecular weight of 587.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58738186
Molecular FormulaC30H42FN5O4S
Molecular Weight587.76 g/mol
Exact Mass587.29
IUPAC Name(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
SMILESC[C@H](C[C@H](N)[C@H](Cc1ccccc1)NC(=O)C(C)(C)N1CCN(CC2CC2)S(=O)(=O)C1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C30H42FN5O4S/c1-21(28(37)33-25-13-11-24(31)12-14-25)17-26(32)27(18-22-7-5-4-6-8-22)34-29(38)30(2,3)35-15-16-36(19-23-9-10-23)41(39,40)20-35/h4-8,11-14,21,23,26-27H,9-10,15-20,32H2,1-3H3,(H,33,37)(H,34,38)/t21-,26+,27+/m1/s1
InChIKeyBFDSQPWLLMDQRV-AIGMYPEUSA-N
XLogP2.94
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.76
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(4-cyclopropyl-2,3-dioxopiperazin-1-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
CID 58738161
(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-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
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]-2-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-4-carboxamide
CID 58738099
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]-2-(2-ethylpiperidine-1-carbonyl)pyridine-4-carboxamide
CID 58737881
(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-[(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-[(2S)-2-butylpyrrolidine-1-carbonyl]benzamide
CID 58737923

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](C[C@H](N)[C@H](Cc1ccccc1)NC(=O)C(C)(C)N1CCN(CC2CC2)S(=O)(=O)C1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is BFDSQPWLLMDQRV-AIGMYPEUSA-N. The full InChI is InChI=1S/C30H42FN5O4S/c1-21(28(37)33-25-13-11-24(31)12-14-25)17-26(32)27(18-22-7-5-4-6-8-22)34-29(38)30(2,3)35-15-16-36(19-23-9-10-23)41(39,40)20-35/h4-8,11-14,21,23,26-27H,9-10,15-20,32H2,1-3H3,(H,33,37)(H,34,38)/t21-,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 587.76 g/mol, XLogP of 2.94, 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-[[2-[2-(cyclopropylmethyl)-1,1-dioxo-1,2,5-thiadiazinan-5-yl]-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide is sourced from PubChem (CID 58738186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).