(3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride

C15H29Cl2N5O3 — CID 6448060

IUPAC(3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)CCNC(=O)C[C@H](N)C[C@@H](O)CNC(=O)/C=C/C=C\C
InChIInChI=1S/C15H27N5O3.2ClH/c1-2-3-4-5-14(22)20-10-12(21)8-11(16)9-15(23)19-7-6-13(17)18;;/h2-5,11-12,21H,6-10,16H2,1H3,(H3,17,18)(H,19,23)(H,20,22);2*1H/b3-2-,5-4+;;/t11-,12-;;/m1../s1
InChIKeyOQKJNDABNFAQAJ-JDZFPWRWSA-N
MW398.34 g/mol
LogP-0.01
Rot. Bonds11

About (3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride

(3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride (PubChem CID 6448060) has the molecular formula C15H29Cl2N5O3 and a molecular weight of 398.34 g/mol. Its IUPAC name is (3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride.

Molecular Properties

Compound Name(3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride
PubChem CID6448060
Molecular FormulaC15H29Cl2N5O3
Molecular Weight398.34 g/mol
Exact Mass397.16
IUPAC Name(3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)CCNC(=O)C[C@H](N)C[C@@H](O)CNC(=O)/C=C/C=C\C
InChIInChI=1S/C15H27N5O3.2ClH/c1-2-3-4-5-14(22)20-10-12(21)8-11(16)9-15(23)19-7-6-13(17)18;;/h2-5,11-12,21H,6-10,16H2,1H3,(H3,17,18)(H,19,23)(H,20,22);2*1H/b3-2-,5-4+;;/t11-,12-;;/m1../s1
InChIKeyOQKJNDABNFAQAJ-JDZFPWRWSA-N
XLogP-0.01
TPSA154.32 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 5-0.01
H-Bond Donors ≤ 56
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride with MolForge

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Related Compounds

(2E,4E)-N,N'-bis[(2R,4R)-4-amino-6-[(3-amino-3-iminopropyl)amino]-2-hydroxy-6-oxohexyl]hexa-2,4-dienediamide
CID 10437957
tert-butyl N-[(3R,5R)-1-[(3-amino-3-iminopropyl)amino]-6-(hexanoylamino)-5-hydroxy-1-oxohexan-3-yl]carbamate
CID 10432795
N-(2-amino-2-cyclopropylethyl)hexa-2,4-dienamide
CID 115301151
N-(3-hydroxy-2-methylpropyl)hexa-2,4-dienamide
CID 77055644
3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid
CID 77070699
3-(2-methylpropylamino)propanimidamide;dihydrochloride
CID 172716641
(2E,4E)-N-[2-(4-chlorophenyl)-2-hydroxyethyl]hexa-2,4-dienamide
CID 110465762
4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid
CID 77033084
N-[2-cyclopropyl-2-(hexa-2,4-dienoylamino)ethyl]hexa-2,4-dienamide
CID 76879325
(2E,4E)-N-prop-2-enylhexa-2,4-dienamide
CID 12943287
N-(4-amino-4-iminobutyl)-2-methylpropanamide
CID 159846506
(2E)-N-(2-amino-2-ethylbutyl)hexa-2,4-dienamide
CID 81484728

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride?
The IUPAC name of (3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride (CID 6448060) is (3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride.
What is the SMILES notation for (3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride?
The canonical SMILES for (3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)CCNC(=O)C[C@H](N)C[C@@H](O)CNC(=O)/C=C/C=C\C.
What is the InChIKey of (3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride?
The InChIKey is OQKJNDABNFAQAJ-JDZFPWRWSA-N. The full InChI is InChI=1S/C15H27N5O3.2ClH/c1-2-3-4-5-14(22)20-10-12(21)8-11(16)9-15(23)19-7-6-13(17)18;;/h2-5,11-12,21H,6-10,16H2,1H3,(H3,17,18)(H,19,23)(H,20,22);2*1H/b3-2-,5-4+;;/t11-,12-;;/m1../s1.
What are the key properties of (3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride?
(3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride has a molecular weight of 398.34 g/mol, XLogP of -0.01, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide;dihydrochloride is sourced from PubChem (CID 6448060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).