(6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate

C15H22N6O6 — CID 135611806

IUPAC(6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate
SMILESC=CCNC(CCC(=O)C=[N+]=[N-])C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O.O
InChIInChI=1S/C15H20N6O5.H2O/c1-2-7-18-12(5-3-10(22)8-19-16)14(24)21-13(15(25)26)6-4-11(23)9-20-17;/h2,8-9,12-13,18H,1,3-7H2,(H,21,24)(H,25,26);1H2
InChIKeyKRLKZYOGLWBFIT-UHFFFAOYSA-N
MW382.38 g/mol
LogP-1.82
Rot. Bonds14

About (6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate

(6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate (PubChem CID 135611806) has the molecular formula C15H22N6O6 and a molecular weight of 382.38 g/mol. Its IUPAC name is (6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate.

Molecular Properties

Compound Name(6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate
PubChem CID135611806
Molecular FormulaC15H22N6O6
Molecular Weight382.38 g/mol
Exact Mass382.16
IUPAC Name(6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate
SMILESC=CCNC(CCC(=O)C=[N+]=[N-])C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O.O
InChIInChI=1S/C15H20N6O5.H2O/c1-2-7-18-12(5-3-10(22)8-19-16)14(24)21-13(15(25)26)6-4-11(23)9-20-17;/h2,8-9,12-13,18H,1,3-7H2,(H,21,24)(H,25,26);1H2
InChIKeyKRLKZYOGLWBFIT-UHFFFAOYSA-N
XLogP-1.82
TPSA216.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 5-1.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[(2-cyclopentyl-2-hydroxyacetyl)amino]-6-diazo-5-oxohexanoic acid
CID 170437086
(E)-6-[[(E)-1-carboxy-5-diazonio-4-hydroxypent-4-enyl]amino]-2-hydroxy-6-oxo-5-(prop-2-enylamino)hex-1-ene-1-diazonium
CID 6335940
(2S)-6-diazo-2-[[(2S)-2-hydroxypentanoyl]amino]-5-oxohexanoic acid
CID 170437165
(2R)-2-[[(2S)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]-6-diazo-5-oxohexanoyl]amino]-6-diazo-5-oxohexanoic acid
CID 135474715
6-diazo-2-[(3,3-dimethyl-2-propan-2-yloxybutanoyl)amino]-5-oxohexanoic acid
CID 170437325
6-diazo-5-oxo-2-(2-propan-2-yloxypentanoylamino)hexanoic acid
CID 170437197
6-diazo-2-[(3-methyl-2-methylsulfinylbutanoyl)amino]-5-oxohexanoic acid
CID 170437148
(2S)-6-diazo-2-[[(2R,3R)-3-methoxy-2-methylbutanoyl]amino]-5-oxohexanoic acid
CID 170437059
6-diazo-2-(2-methoxypentanoylamino)-5-oxohexanoic acid
CID 170436974
(2S)-6-diazo-2-[[(2S)-2-methoxy-3,3-dimethylbutanoyl]amino]-5-oxohexanoic acid
CID 170437092
(2S)-6-diazo-2-[[(2S)-2-(furan-2-yl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid
CID 170436802
(2S)-6-diazo-2-[[(3S)-3-hydroxybutanoyl]amino]-5-oxohexanoic acid
CID 170436947

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate?
The IUPAC name of (6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate (CID 135611806) is (6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate.
What is the SMILES notation for (6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate?
The canonical SMILES for (6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate is C=CCNC(CCC(=O)C=[N+]=[N-])C(=O)NC(CCC(=O)C=[N+]=[N-])C(=O)O.O.
What is the InChIKey of (6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate?
The InChIKey is KRLKZYOGLWBFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O5.H2O/c1-2-7-18-12(5-3-10(22)8-19-16)14(24)21-13(15(25)26)6-4-11(23)9-20-17;/h2,8-9,12-13,18H,1,3-7H2,(H,21,24)(H,25,26);1H2.
What are the key properties of (6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate?
(6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate has a molecular weight of 382.38 g/mol, XLogP of -1.82, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-diazo-2-[[(6Z)-6-diazo-5-oxo-2-(prop-2-enylamino)hexanoyl]amino]-5-oxohexanoic acid;hydrate is sourced from PubChem (CID 135611806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).