ethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate

C34H48N6O5 — CID 143467864

IUPACethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate
SMILESCC.CC.COC(=O)COc1ccc(NC(=O)c2ccc(CN(N)/C=C\N)c3ccccc23)c(C(=O)NCC2CCCCC2)n1
InChIInChI=1S/C30H36N6O5.2C2H6/c1-40-27(37)19-41-26-14-13-25(28(35-26)30(39)33-17-20-7-3-2-4-8-20)34-29(38)24-12-11-21(18-36(32)16-15-31)22-9-5-6-10-23(22)24;2*1-2/h5-6,9-16,20H,2-4,7-8,17-19,31-32H2,1H3,(H,33,39)(H,34,38);2*1-2H3/b16-15-;;
InChIKeyVTTCJCGSXZQHPT-NDXGFPCWSA-N
MW620.80 g/mol
LogP5.51
Rot. Bonds11

About ethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate

ethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate (PubChem CID 143467864) has the molecular formula C34H48N6O5 and a molecular weight of 620.80 g/mol. Its IUPAC name is ethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate
PubChem CID143467864
Molecular FormulaC34H48N6O5
Molecular Weight620.80 g/mol
Exact Mass620.37
IUPAC Nameethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate
SMILESCC.CC.COC(=O)COc1ccc(NC(=O)c2ccc(CN(N)/C=C\N)c3ccccc23)c(C(=O)NCC2CCCCC2)n1
InChIInChI=1S/C30H36N6O5.2C2H6/c1-40-27(37)19-41-26-14-13-25(28(35-26)30(39)33-17-20-7-3-2-4-8-20)34-29(38)24-12-11-21(18-36(32)16-15-31)22-9-5-6-10-23(22)24;2*1-2/h5-6,9-16,20H,2-4,7-8,17-19,31-32H2,1H3,(H,33,39)(H,34,38);2*1-2H3/b16-15-;;
InChIKeyVTTCJCGSXZQHPT-NDXGFPCWSA-N
XLogP5.51
TPSA161.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate with MolForge

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Related Compounds

3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)-6-propoxypyridine-2-carboxamide
CID 143144400
3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-N-(cyclohexylmethyl)pyridine-2-carboxamide
CID 143144363
3-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-[2-(2-hydroxyethoxy)ethoxy]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
CID 143467857
methyl 2-[[6-(cyclobutylmethylcarbamoyl)-5-[[4-(triazol-1-ylmethyl)naphthalene-1-carbonyl]amino]-2-pyridinyl]oxy]acetate
CID 16737680
6-(2-hydroxyethoxy)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
CID 16736339
4-[[[(Z)-2-aminoethenyl]amino]methyl]-N-[2-[2-(cyclobutylmethylamino)-2-oxoethyl]-6-[2-(methylamino)-2-oxoethoxy]-3-pyridinyl]naphthalene-1-carboxamide
CID 143467749
3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
CID 158402465
N-(cyclohexylmethyl)-3-[(4-ethylnaphthalene-1-carbonyl)amino]pyrazine-2-carboxamide
CID 58973371
N-[2-(cyclobutylmethylcarbamoyl)-6-(2-hydroxyethoxy)-3-pyridinyl]quinoline-4-carboxamide
CID 71546834
N-(cyclohexylmethyl)-3-[(4-ethylnaphthalene-1-carbonyl)amino]pyrazine-2-carboxamide;methyl 3-[(4-ethylnaphthalene-1-carbonyl)amino]pyrazine-2-carboxylate
CID 158184406
[4-[[2-(cyclobutylmethylcarbamoyl)-3-pyridinyl]carbamoyl]naphthalen-1-yl]methyl methanesulfonate;N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
CID 159665617
N-(cyclobutylmethyl)-3-[[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
CID 16736362

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate?
The IUPAC name of ethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate (CID 143467864) is ethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate.
What is the SMILES notation for ethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate?
The canonical SMILES for ethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate is CC.CC.COC(=O)COc1ccc(NC(=O)c2ccc(CN(N)/C=C\N)c3ccccc23)c(C(=O)NCC2CCCCC2)n1.
What is the InChIKey of ethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate?
The InChIKey is VTTCJCGSXZQHPT-NDXGFPCWSA-N. The full InChI is InChI=1S/C30H36N6O5.2C2H6/c1-40-27(37)19-41-26-14-13-25(28(35-26)30(39)33-17-20-7-3-2-4-8-20)34-29(38)24-12-11-21(18-36(32)16-15-31)22-9-5-6-10-23(22)24;2*1-2/h5-6,9-16,20H,2-4,7-8,17-19,31-32H2,1H3,(H,33,39)(H,34,38);2*1-2H3/b16-15-;;.
What are the key properties of ethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate?
ethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate has a molecular weight of 620.80 g/mol, XLogP of 5.51, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[5-[[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]naphthalene-1-carbonyl]amino]-6-(cyclohexylmethylcarbamoyl)-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 143467864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).