N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

C36H52N6O6 — CID 67075110

IUPACN-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESCCNC(=O)NN(C)CC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](c1cccc2cccnc12)[C@H](C)C(OCC)OCC
InChIInChI=1S/C36H52N6O6/c1-9-37-35(45)41-42(8)23-30(43)39-29(22-25-17-19-27(20-18-25)48-36(5,6)7)33(44)40-31(24(4)34(46-10-2)47-11-3)28-16-12-14-26-15-13-21-38-32(26)28/h12-21,24,29,31,34H,9-11,22-23H2,1-8H3,(H,39,43)(H,40,44)(H2,37,41,45)/t24-,29?,31-/m0/s1
InChIKeyBPSDELUNZRXWGT-LLFGWEGASA-N
MW664.85 g/mol
LogP4.50
Rot. Bonds17

About N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 67075110) has the molecular formula C36H52N6O6 and a molecular weight of 664.85 g/mol. Its IUPAC name is N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
PubChem CID67075110
Molecular FormulaC36H52N6O6
Molecular Weight664.85 g/mol
Exact Mass664.39
IUPAC NameN-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESCCNC(=O)NN(C)CC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](c1cccc2cccnc12)[C@H](C)C(OCC)OCC
InChIInChI=1S/C36H52N6O6/c1-9-37-35(45)41-42(8)23-30(43)39-29(22-25-17-19-27(20-18-25)48-36(5,6)7)33(44)40-31(24(4)34(46-10-2)47-11-3)28-16-12-14-26-15-13-21-38-32(26)28/h12-21,24,29,31,34H,9-11,22-23H2,1-8H3,(H,39,43)(H,40,44)(H2,37,41,45)/t24-,29?,31-/m0/s1
InChIKeyBPSDELUNZRXWGT-LLFGWEGASA-N
XLogP4.50
TPSA143.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.85
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The IUPAC name of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 67075110) is N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.
What is the SMILES notation for N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The canonical SMILES for N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is CCNC(=O)NN(C)CC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](c1cccc2cccnc12)[C@H](C)C(OCC)OCC.
What is the InChIKey of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The InChIKey is BPSDELUNZRXWGT-LLFGWEGASA-N. The full InChI is InChI=1S/C36H52N6O6/c1-9-37-35(45)41-42(8)23-30(43)39-29(22-25-17-19-27(20-18-25)48-36(5,6)7)33(44)40-31(24(4)34(46-10-2)47-11-3)28-16-12-14-26-15-13-21-38-32(26)28/h12-21,24,29,31,34H,9-11,22-23H2,1-8H3,(H,39,43)(H,40,44)(H2,37,41,45)/t24-,29?,31-/m0/s1.
What are the key properties of N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 664.85 g/mol, XLogP of 4.50, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 67075110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).