2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide

C30H39N5O6 — CID 87259708

IUPAC2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide
SMILESCCOC(OCC)[C@@H](C)[C@H](NC(=O)C(C)NC(=O)CONC(=O)NCc1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C30H39N5O6/c1-5-39-29(40-6-2)20(3)26(24-16-10-14-23-15-11-17-31-27(23)24)34-28(37)21(4)33-25(36)19-41-35-30(38)32-18-22-12-8-7-9-13-22/h7-17,20-21,26,29H,5-6,18-19H2,1-4H3,(H,33,36)(H,34,37)(H2,32,35,38)/t20-,21?,26-/m0/s1
InChIKeyDCVBAPWCLCWLFK-ZYOOMIPPSA-N
MW565.67 g/mol
LogP3.36
Rot. Bonds15

About 2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide

2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide (PubChem CID 87259708) has the molecular formula C30H39N5O6 and a molecular weight of 565.67 g/mol. Its IUPAC name is 2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide.

Molecular Properties

Compound Name2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide
PubChem CID87259708
Molecular FormulaC30H39N5O6
Molecular Weight565.67 g/mol
Exact Mass565.29
IUPAC Name2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide
SMILESCCOC(OCC)[C@@H](C)[C@H](NC(=O)C(C)NC(=O)CONC(=O)NCc1ccccc1)c1cccc2cccnc12
InChIInChI=1S/C30H39N5O6/c1-5-39-29(40-6-2)20(3)26(24-16-10-14-23-15-11-17-31-27(23)24)34-28(37)21(4)33-25(36)19-41-35-30(38)32-18-22-12-8-7-9-13-22/h7-17,20-21,26,29H,5-6,18-19H2,1-4H3,(H,33,36)(H,34,37)(H2,32,35,38)/t20-,21?,26-/m0/s1
InChIKeyDCVBAPWCLCWLFK-ZYOOMIPPSA-N
XLogP3.36
TPSA139.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide
CID 67075483
[(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-(naphthalen-1-ylmethylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]carbamic acid
CID 87259694
2-[[2-[(4-chlorophenyl)methylcarbamoylamino]oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 87259629
N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide
CID 67075053
(2S)-N-[(2S)-4-(1-benzothiophen-3-yl)-3,3-diethoxybutan-2-yl]-2-[[2-(pyridin-4-ylmethylcarbamoylamino)oxyacetyl]amino]propanamide
CID 87259742
N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-[[[(1S)-1-phenylethyl]carbamoylamino]-prop-2-enylamino]acetyl]amino]propanamide
CID 67075679
1-[(1S)-1-naphthalen-1-ylethyl]-3-(quinolin-8-ylmethyl)urea
CID 99785833
2,2-diethoxy-1-quinolin-8-ylethanol
CID 81220226
tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate
CID 67088309
ethyl 3-(ethylamino)-3-quinolin-8-ylpropanoate
CID 65234270
1-benzyl-3-(2-methylpropoxy)urea
CID 103829351
ethyl 3-(methylamino)-3-quinolin-8-ylpropanoate
CID 65236794

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide?
The IUPAC name of 2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide (CID 87259708) is 2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide.
What is the SMILES notation for 2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide?
The canonical SMILES for 2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide is CCOC(OCC)[C@@H](C)[C@H](NC(=O)C(C)NC(=O)CONC(=O)NCc1ccccc1)c1cccc2cccnc12.
What is the InChIKey of 2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide?
The InChIKey is DCVBAPWCLCWLFK-ZYOOMIPPSA-N. The full InChI is InChI=1S/C30H39N5O6/c1-5-39-29(40-6-2)20(3)26(24-16-10-14-23-15-11-17-31-27(23)24)34-28(37)21(4)33-25(36)19-41-35-30(38)32-18-22-12-8-7-9-13-22/h7-17,20-21,26,29H,5-6,18-19H2,1-4H3,(H,33,36)(H,34,37)(H2,32,35,38)/t20-,21?,26-/m0/s1.
What are the key properties of 2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide?
2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide has a molecular weight of 565.67 g/mol, XLogP of 3.36, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide is sourced from PubChem (CID 87259708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).