(2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide

C21H42N6 — CID 176543596

IUPAC(2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide
SMILES[H]/N=C(/N[C@H](C)[C@H](C)[C@H]1CN=C([C@@H](N)C(C)C)NC1/C=C\CC)[C@@H](N)C(C)C
InChIInChI=1S/C21H42N6/c1-8-9-10-17-16(11-25-21(27-17)19(23)13(4)5)14(6)15(7)26-20(24)18(22)12(2)3/h9-10,12-19H,8,11,22-23H2,1-7H3,(H2,24,26)(H,25,27)/b10-9-/t14-,15+,16+,17?,18-,19-/m0/s1
InChIKeyVEKSWLYKPYDCOD-JGHDANTISA-N
MW378.61 g/mol
LogP2.50
Rot. Bonds9

About (2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide

(2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide (PubChem CID 176543596) has the molecular formula C21H42N6 and a molecular weight of 378.61 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide
PubChem CID176543596
Molecular FormulaC21H42N6
Molecular Weight378.61 g/mol
Exact Mass378.35
IUPAC Name(2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide
SMILES[H]/N=C(/N[C@H](C)[C@H](C)[C@H]1CN=C([C@@H](N)C(C)C)NC1/C=C\CC)[C@@H](N)C(C)C
InChIInChI=1S/C21H42N6/c1-8-9-10-17-16(11-25-21(27-17)19(23)13(4)5)14(6)15(7)26-20(24)18(22)12(2)3/h9-10,12-19H,8,11,22-23H2,1-7H3,(H2,24,26)(H,25,27)/b10-9-/t14-,15+,16+,17?,18-,19-/m0/s1
InChIKeyVEKSWLYKPYDCOD-JGHDANTISA-N
XLogP2.50
TPSA112.31 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dihydro-1H-imidazol-2-yl)-2-methylicos-11-en-1-amine
CID 67644457
1-(4,5-dihydro-1H-imidazol-2-yl)-2-ethylicos-11-en-1-amine
CID 67645272
4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine
CID 89161956
N-methyl-2-(methylamino)-N-(3-methyloct-4-en-2-yl)-N'-pentylpropanimidamide
CID 124014086
(Z,7E)-N,5-dimethyl-7-[(5Z)-9-methyl-2-(3-methylpentyl)-1,4,8,9-tetrahydro-1,3-diazonin-7-ylidene]hept-3-en-1-amine
CID 134270603
N-[3-[4-[3-[[C-ethyl-N-[(Z)-4-methylpent-2-enyl]carbonimidoyl]amino]-2-methylpropylidene]cyclohexylidene]propyl]-N',4-dimethylhexanimidamide
CID 134270618
(Z)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-ethylicos-11-en-1-amine
CID 145805188
(Z)-1-(4,5-dihydro-1H-imidazol-2-yl)-2-methylicos-11-en-1-amine
CID 145805195
(3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine
CID 155070612
N-[[1,5-dimethyl-4-[(Z)-4-[(8Z,10R)-10-methyl-2-[[[(2R,3E,5Z)-2-(methylamino)hepta-3,5-dienyl]-propylamino]methyl]-1,4,5,6,7,10-hexahydro-1,3-diazecin-7-yl]but-2-enyl]cyclopent-2-en-1-yl]methyl]-N'-methylpropanimidamide
CID 155070636
(5S)-5-N-[[(1S,4S,5R)-5-amino-2,4-dimethylcyclohex-2-en-1-yl]methyl]-4-N,4-N,5-N-trimethyl-2-methylimino-5,6-dihydro-1H-pyrimidine-4,5-diamine
CID 163694350
(1S)-1-[(5S)-6-but-1-enyl-5-propan-2-yl-1,4,5,6-tetrahydropyrimidin-2-yl]-2-methylpropan-1-amine
CID 173762134

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide?
The IUPAC name of (2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide (CID 176543596) is (2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide?
The canonical SMILES for (2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide is [H]/N=C(/N[C@H](C)[C@H](C)[C@H]1CN=C([C@@H](N)C(C)C)NC1/C=C\CC)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide?
The InChIKey is VEKSWLYKPYDCOD-JGHDANTISA-N. The full InChI is InChI=1S/C21H42N6/c1-8-9-10-17-16(11-25-21(27-17)19(23)13(4)5)14(6)15(7)26-20(24)18(22)12(2)3/h9-10,12-19H,8,11,22-23H2,1-7H3,(H2,24,26)(H,25,27)/b10-9-/t14-,15+,16+,17?,18-,19-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide?
(2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide has a molecular weight of 378.61 g/mol, XLogP of 2.50, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R,3R)-3-[(5S)-2-[(1S)-1-amino-2-methylpropyl]-6-[(Z)-but-1-enyl]-1,4,5,6-tetrahydropyrimidin-5-yl]butan-2-yl]-3-methylbutanimidamide is sourced from PubChem (CID 176543596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).