(2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide

C17H23F3N4O3 — CID 54274325

IUPAC(2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide
SMILESC[C@@H](C(=O)Nc1ccccc1)N(C(=O)[C@@H](N)CCCCN)C(=O)C(F)(F)F
InChIInChI=1S/C17H23F3N4O3/c1-11(14(25)23-12-7-3-2-4-8-12)24(16(27)17(18,19)20)15(26)13(22)9-5-6-10-21/h2-4,7-8,11,13H,5-6,9-10,21-22H2,1H3,(H,23,25)/t11-,13-/m0/s1
InChIKeyRMIULQNZAJXESS-AAEUAGOBSA-N
MW388.39 g/mol
LogP1.39
Rot. Bonds8

About (2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide

(2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide (PubChem CID 54274325) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide
PubChem CID54274325
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Name(2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide
SMILESC[C@@H](C(=O)Nc1ccccc1)N(C(=O)[C@@H](N)CCCCN)C(=O)C(F)(F)F
InChIInChI=1S/C17H23F3N4O3/c1-11(14(25)23-12-7-3-2-4-8-12)24(16(27)17(18,19)20)15(26)13(22)9-5-6-10-21/h2-4,7-8,11,13H,5-6,9-10,21-22H2,1H3,(H,23,25)/t11-,13-/m0/s1
InChIKeyRMIULQNZAJXESS-AAEUAGOBSA-N
XLogP1.39
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid
CID 67564937
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
2-[2-aminoethyl(2,2-difluoroethyl)amino]-N-phenylpropanamide
CID 107494405
4-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]-(2,6-diaminohexanoyl)amino]-5-hydroxy-3-oxopentanoic acid
CID 67848193
(2S)-8-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanoyl]amino]-N-phenyloctanamide
CID 73354606
5-amino-2-methyl-N-(4-phenylphenyl)pentanamide
CID 104683998
(2R)-2-amino-N-phenylpropanamide
CID 10607114
(2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide
CID 54279048
7-amino-N-(1-anilino-1-oxopropan-2-yl)heptanamide
CID 119785013
2,6-diamino-N-[3,5-bis(2-phenylethynyl)phenyl]hexanamide
CID 70974540
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[4-[bis(2-chloroethyl)amino]phenyl]hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 131885814
2-amino-3-methyl-N-phenylbutanamide;hydrochloride
CID 53409039

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide (CID 54274325) is (2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide is C[C@@H](C(=O)Nc1ccccc1)N(C(=O)[C@@H](N)CCCCN)C(=O)C(F)(F)F.
What is the InChIKey of (2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide?
The InChIKey is RMIULQNZAJXESS-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H23F3N4O3/c1-11(14(25)23-12-7-3-2-4-8-12)24(16(27)17(18,19)20)15(26)13(22)9-5-6-10-21/h2-4,7-8,11,13H,5-6,9-10,21-22H2,1H3,(H,23,25)/t11-,13-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide?
(2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide has a molecular weight of 388.39 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide is sourced from PubChem (CID 54274325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).