(2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide

C14H24F3N3O — CID 164530481

IUPAC(2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide
SMILESC/C=C\C(CNC(=O)[C@@H](N)CCCCN)=C(/C)C(F)(F)F
InChIInChI=1S/C14H24F3N3O/c1-3-6-11(10(2)14(15,16)17)9-20-13(21)12(19)7-4-5-8-18/h3,6,12H,4-5,7-9,18-19H2,1-2H3,(H,20,21)/b6-3-,11-10-/t12-/m0/s1
InChIKeyHXZYNSCFFALLFU-SPJWHMCMSA-N
MW307.36 g/mol
LogP2.01
Rot. Bonds8

About (2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide

(2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide (PubChem CID 164530481) has the molecular formula C14H24F3N3O and a molecular weight of 307.36 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide
PubChem CID164530481
Molecular FormulaC14H24F3N3O
Molecular Weight307.36 g/mol
Exact Mass307.19
IUPAC Name(2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide
SMILESC/C=C\C(CNC(=O)[C@@H](N)CCCCN)=C(/C)C(F)(F)F
InChIInChI=1S/C14H24F3N3O/c1-3-6-11(10(2)14(15,16)17)9-20-13(21)12(19)7-4-5-8-18/h3,6,12H,4-5,7-9,18-19H2,1-2H3,(H,20,21)/b6-3-,11-10-/t12-/m0/s1
InChIKeyHXZYNSCFFALLFU-SPJWHMCMSA-N
XLogP2.01
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
(2S)-2,6-diamino-N-[(5S)-5-amino-6-oxoheptyl]hexanamide
CID 89285466
magnesium;2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid;hydride
CID 174953341
(2S)-2,6-diamino-N-(methoxymethyl)hexanamide
CID 166782111
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
2,6-diamino-N-prop-2-ynylhexanamide
CID 118953139
2,6-diamino-N-[2-[(6-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]hexanamide
CID 169185476
methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate
CID 10649088
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride
CID 87503662

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide (CID 164530481) is (2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide is C/C=C\C(CNC(=O)[C@@H](N)CCCCN)=C(/C)C(F)(F)F.
What is the InChIKey of (2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide?
The InChIKey is HXZYNSCFFALLFU-SPJWHMCMSA-N. The full InChI is InChI=1S/C14H24F3N3O/c1-3-6-11(10(2)14(15,16)17)9-20-13(21)12(19)7-4-5-8-18/h3,6,12H,4-5,7-9,18-19H2,1-2H3,(H,20,21)/b6-3-,11-10-/t12-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide?
(2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide has a molecular weight of 307.36 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(Z,2Z)-2-(1,1,1-trifluoropropan-2-ylidene)pent-3-enyl]hexanamide is sourced from PubChem (CID 164530481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).