(2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C19H30ClF4N5O5 — CID 167473245

IUPAC(2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
InChIInChI=1S/C19H30ClF4N5O5/c1-17(2,3)10(27-16(34)19(22,23)24)13(31)26-11(18(4,5)6)14(32)28-29(8-7-9(25)30)15(33)12(20)21/h10-12H,7-8H2,1-6H3,(H2,25,30)(H,26,31)(H,27,34)(H,28,32)/t10-,11-,12?/m1/s1
InChIKeyRSJPAHUCBDGXDQ-XFKKCKKNSA-N
MW519.92 g/mol
LogP0.88
Rot. Bonds8

About (2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

(2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 167473245) has the molecular formula C19H30ClF4N5O5 and a molecular weight of 519.92 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID167473245
Molecular FormulaC19H30ClF4N5O5
Molecular Weight519.92 g/mol
Exact Mass519.19
IUPAC Name(2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl
InChIInChI=1S/C19H30ClF4N5O5/c1-17(2,3)10(27-16(34)19(22,23)24)13(31)26-11(18(4,5)6)14(32)28-29(8-7-9(25)30)15(33)12(20)21/h10-12H,7-8H2,1-6H3,(H2,25,30)(H,26,31)(H,27,34)(H,28,32)/t10-,11-,12?/m1/s1
InChIKeyRSJPAHUCBDGXDQ-XFKKCKKNSA-N
XLogP0.88
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.92
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide with MolForge

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Related Compounds

3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 172907302
N-[(2R)-3,3-dimethylbutan-2-yl]-2,2,2-trifluoroacetamide
CID 15742934
(2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 6993253
methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 56845696
ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 156906454
3-(1,1-difluoroethylamino)propanamide
CID 162133610
2-[(2,4-diamino-4-oxobutanoyl)amino]-3,3-dimethylbutanoic acid
CID 61161394
[1-[[(2S)-1-[[4-(dimethylamino)-1,4-dioxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]butan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]azanide;yttrium
CID 59968584
(4S)-4-amino-5,5-dimethylhexanamide
CID 171725194
2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanamide
CID 119320423
(2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 169193487
(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
CID 102004130

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 167473245) is (2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)NN(CCC(N)=O)C(=O)C(F)Cl.
What is the InChIKey of (2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is RSJPAHUCBDGXDQ-XFKKCKKNSA-N. The full InChI is InChI=1S/C19H30ClF4N5O5/c1-17(2,3)10(27-16(34)19(22,23)24)13(31)26-11(18(4,5)6)14(32)28-29(8-7-9(25)30)15(33)12(20)21/h10-12H,7-8H2,1-6H3,(H2,25,30)(H,26,31)(H,27,34)(H,28,32)/t10-,11-,12?/m1/s1.
What are the key properties of (2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 519.92 g/mol, XLogP of 0.88, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloro-2-fluoroacetyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 167473245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).