azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide

C19H39N7O3 — CID 143986775

IUPACazane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide
SMILESC=C(N[C@@H](C)C(=O)NC(C(N)=O)C(C)C)C(C/C(N)=C/N)NC(=O)CC(C)C.N
InChIInChI=1S/C19H36N6O3.H3N/c1-10(2)7-16(26)24-15(8-14(21)9-20)12(5)23-13(6)19(28)25-17(11(3)4)18(22)27;/h9-11,13,15,17,23H,5,7-8,20-21H2,1-4,6H3,(H2,22,27)(H,24,26)(H,25,28);1H3/b14-9-;/t13-,15?,17?;/m0./s1
InChIKeyXKGVFVIROLGFLM-MFNVGMFNSA-N
MW413.57 g/mol
LogP-0.05
Rot. Bonds12

About azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide

azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide (PubChem CID 143986775) has the molecular formula C19H39N7O3 and a molecular weight of 413.57 g/mol. Its IUPAC name is azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Nameazane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide
PubChem CID143986775
Molecular FormulaC19H39N7O3
Molecular Weight413.57 g/mol
Exact Mass413.31
IUPAC Nameazane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide
SMILESC=C(N[C@@H](C)C(=O)NC(C(N)=O)C(C)C)C(C/C(N)=C/N)NC(=O)CC(C)C.N
InChIInChI=1S/C19H36N6O3.H3N/c1-10(2)7-16(26)24-15(8-14(21)9-20)12(5)23-13(6)19(28)25-17(11(3)4)18(22)27;/h9-11,13,15,17,23H,5,7-8,20-21H2,1-4,6H3,(H2,22,27)(H,24,26)(H,25,28);1H3/b14-9-;/t13-,15?,17?;/m0./s1
InChIKeyXKGVFVIROLGFLM-MFNVGMFNSA-N
XLogP-0.05
TPSA200.36 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 5-0.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide with MolForge

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Related Compounds

(2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione
CID 90429235
N-(4-aminobutyl)-2-(4-aminobutylamino)-N'-[3-[[2,5-bis(4-aminobutylamino)-5-oxopent-1-en-3-yl]amino]propyl]butanediamide
CID 117791242
(2S)-2-[[(2S)-2,4-diaminobutanoyl]amino]-N-[(3S)-2,5-diaminopent-1-en-3-yl]pentanamide
CID 118011617
5-Butan-2-yl-4-methyl-2-oxo-1,3-dihydropyrazine-3-carboxamide
CID 123592631
2-methyl-N-[2-[[4-(3-methylbut-1-en-2-ylamino)-2-(2-methylpropanoylamino)butyl]-[2-(2-methylpropanoylamino)ethyl]amino]ethyl]propanamide
CID 129302741
5-Methylidene-3,6-di(propan-2-yl)piperazin-2-one
CID 132215389
(Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide
CID 143986772
N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide
CID 143986773
5-amino-2-[[(Z)-5-(butanoylamino)-6-methylhept-3-en-4-yl]amino]-N-propylpentanamide;ethane
CID 144377470
heptane;N-[2-(3-methylbutylamino)ethyl]butanamide;N-propan-2-ylpent-1-en-2-amine
CID 144715728
N-[2-amino-5-(carbamoylamino)pent-1-en-3-yl]-2-(hept-1-en-2-ylamino)-3-methylbutanamide
CID 156145068
N,2-dimethyl-N-[2-[methyl-[1-[[(3S)-4-methyl-2-[[2-[methyl(2-oxopropyl)amino]-2-oxoethyl]amino]pent-1-en-3-yl]amino]-1-oxopropan-2-yl]amino]ethyl]propanamide
CID 156205152

Frequently Asked Questions

What is the IUPAC name of azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide?
The IUPAC name of azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide (CID 143986775) is azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide.
What is the SMILES notation for azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide?
The canonical SMILES for azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide is C=C(N[C@@H](C)C(=O)NC(C(N)=O)C(C)C)C(C/C(N)=C/N)NC(=O)CC(C)C.N.
What is the InChIKey of azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide?
The InChIKey is XKGVFVIROLGFLM-MFNVGMFNSA-N. The full InChI is InChI=1S/C19H36N6O3.H3N/c1-10(2)7-16(26)24-15(8-14(21)9-20)12(5)23-13(6)19(28)25-17(11(3)4)18(22)27;/h9-11,13,15,17,23H,5,7-8,20-21H2,1-4,6H3,(H2,22,27)(H,24,26)(H,25,28);1H3/b14-9-;/t13-,15?,17?;/m0./s1.
What are the key properties of azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide?
azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide has a molecular weight of 413.57 g/mol, XLogP of -0.05, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-[[(2S)-2-[[(5Z)-5,6-diamino-3-(3-methylbutanoylamino)hexa-1,5-dien-2-yl]amino]propanoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 143986775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).