4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine

C29H50N8O6 — CID 166132626

IUPAC4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine
SMILESC=C(C)/C(=C\C=C/C)C(=O)N(C=O)C1CCC(=O)NC1=O.CN1CCN(C/C(N)=C/N(N)CCCC(=O)O)CC1.CNC
InChIInChI=1S/C15H18N2O4.C12H25N5O2.C2H7N/c1-4-5-6-11(10(2)3)15(21)17(9-18)12-7-8-13(19)16-14(12)20;1-15-5-7-16(8-6-15)9-11(13)10-17(14)4-2-3-12(18)19;1-3-2/h4-6,9,12H,2,7-8H2,1,3H3,(H,16,19,20);10H,2-9,13-14H2,1H3,(H,18,19);3H,1-2H3/b5-4-,11-6+;11-10-;
InChIKeyLPWOBTWNOOOVJT-OEAHFXGXSA-N
MW606.77 g/mol
LogP-0.23
Rot. Bonds12

About 4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine

4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine (PubChem CID 166132626) has the molecular formula C29H50N8O6 and a molecular weight of 606.77 g/mol. Its IUPAC name is 4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine.

Molecular Properties

Compound Name4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine
PubChem CID166132626
Molecular FormulaC29H50N8O6
Molecular Weight606.77 g/mol
Exact Mass606.39
IUPAC Name4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine
SMILESC=C(C)/C(=C\C=C/C)C(=O)N(C=O)C1CCC(=O)NC1=O.CN1CCN(C/C(N)=C/N(N)CCCC(=O)O)CC1.CNC
InChIInChI=1S/C15H18N2O4.C12H25N5O2.C2H7N/c1-4-5-6-11(10(2)3)15(21)17(9-18)12-7-8-13(19)16-14(12)20;1-15-5-7-16(8-6-15)9-11(13)10-17(14)4-2-3-12(18)19;1-3-2/h4-6,9,12H,2,7-8H2,1,3H3,(H,16,19,20);10H,2-9,13-14H2,1H3,(H,18,19);3H,1-2H3/b5-4-,11-6+;11-10-;
InChIKeyLPWOBTWNOOOVJT-OEAHFXGXSA-N
XLogP-0.23
TPSA194.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine with MolForge

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Related Compounds

(2E,3Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidene-N-formyl-3-methylhexa-3,5-dienamide;N-methylpropanamide
CID 168945737
ethane;(3E,5Z)-3-[(3Z)-2-methylpenta-1,3-dien-3-yl]hepta-3,5-dien-2-one;3-methylpiperidine-2,6-dione
CID 153330323
3-[[(2E,4E)-6-(azocan-1-yl)-2-ethenyl-5-methylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
CID 170003163
(Z)-N-(2,6-dioxopiperidin-3-yl)-N-methylpent-3-enamide
CID 167136379
3-[[(2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
CID 170384418
5-[4-[[4-[[2-[[(2,6-dioxopiperidin-3-yl)-formylamino]methyl]-3-methylanilino]methyl]phenyl]methyl]piperazin-1-yl]pentanoic acid
CID 174336036
1,4-dimethylpiperazine;(2E,5Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethylidenehepta-3,5-dienamide;tungsten
CID 156866610
(Z)-N-(2,6-dioxopiperidin-3-yl)-2-ethenylimino-N-methylpent-3-enamide
CID 135172470
N-(2,6-dioxopiperidin-3-yl)-N-hydroxyacetamide
CID 145229496
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2,5-dimethylcyclopenta-1,4-diene-1-carboxamide
CID 155358156
N-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2-(4-methylpiperazin-1-yl)acetamide;methylcyclohexane
CID 170737766
N-[(Z)-2-amino-3-[amino-[5-[3-[(2,6-dioxopiperidin-3-yl)-methylcarbamoyl]-2-formylanilino]-5-oxopentyl]amino]prop-2-enyl]-1-[(1-phenylpyrazol-4-yl)methyl]-4-quinazolin-4-ylpiperazine-2-carboxamide
CID 178169995

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine?
The IUPAC name of 4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine (CID 166132626) is 4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine.
What is the SMILES notation for 4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine?
The canonical SMILES for 4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine is C=C(C)/C(=C\C=C/C)C(=O)N(C=O)C1CCC(=O)NC1=O.CN1CCN(C/C(N)=C/N(N)CCCC(=O)O)CC1.CNC.
What is the InChIKey of 4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine?
The InChIKey is LPWOBTWNOOOVJT-OEAHFXGXSA-N. The full InChI is InChI=1S/C15H18N2O4.C12H25N5O2.C2H7N/c1-4-5-6-11(10(2)3)15(21)17(9-18)12-7-8-13(19)16-14(12)20;1-15-5-7-16(8-6-15)9-11(13)10-17(14)4-2-3-12(18)19;1-3-2/h4-6,9,12H,2,7-8H2,1,3H3,(H,16,19,20);10H,2-9,13-14H2,1H3,(H,18,19);3H,1-2H3/b5-4-,11-6+;11-10-;.
What are the key properties of 4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine?
4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine has a molecular weight of 606.77 g/mol, XLogP of -0.23, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(Z)-2-amino-3-(4-methylpiperazin-1-yl)prop-1-enyl]amino]butanoic acid;(2E,4Z)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-prop-1-en-2-ylhexa-2,4-dienamide;N-methylmethanamine is sourced from PubChem (CID 166132626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).