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

C36H52N6O6 — CID 67075111

IUPAC(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide
SMILESCCNC(=O)NN(C)CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc2cccnc12)[C@@H](C)C(OCC)OCC
InChIInChI=1S/C36H52N6O6/c1-9-37-35(45)40-41(8)24-31(43)39-30(22-26-17-19-29(20-18-26)48-36(5,6)7)33(44)42(25(4)34(46-10-2)47-11-3)23-28-15-12-14-27-16-13-21-38-32(27)28/h12-21,25,30,34H,9-11,22-24H2,1-8H3,(H,39,43)(H2,37,40,45)/t25-,30-/m0/s1
InChIKeyCRDNDXPYYVYALA-QCDSWUKFSA-N
MW664.85 g/mol
LogP4.42
Rot. Bonds17

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

(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide (PubChem CID 67075111) has the molecular formula C36H52N6O6 and a molecular weight of 664.85 g/mol. Its IUPAC name is (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide
PubChem CID67075111
Molecular FormulaC36H52N6O6
Molecular Weight664.85 g/mol
Exact Mass664.39
IUPAC Name(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide
SMILESCCNC(=O)NN(C)CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc2cccnc12)[C@@H](C)C(OCC)OCC
InChIInChI=1S/C36H52N6O6/c1-9-37-35(45)40-41(8)24-31(43)39-30(22-26-17-19-29(20-18-26)48-36(5,6)7)33(44)42(25(4)34(46-10-2)47-11-3)23-28-15-12-14-27-16-13-21-38-32(27)28/h12-21,25,30,34H,9-11,22-24H2,1-8H3,(H,39,43)(H2,37,40,45)/t25-,30-/m0/s1
InChIKeyCRDNDXPYYVYALA-QCDSWUKFSA-N
XLogP4.42
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.85
LogP ≤ 54.42
H-Bond Donors ≤ 53
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 (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide?
The IUPAC name of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide (CID 67075111) is (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide is CCNC(=O)NN(C)CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc2cccnc12)[C@@H](C)C(OCC)OCC.
What is the InChIKey of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide?
The InChIKey is CRDNDXPYYVYALA-QCDSWUKFSA-N. The full InChI is InChI=1S/C36H52N6O6/c1-9-37-35(45)40-41(8)24-31(43)39-30(22-26-17-19-29(20-18-26)48-36(5,6)7)33(44)42(25(4)34(46-10-2)47-11-3)23-28-15-12-14-27-16-13-21-38-32(27)28/h12-21,25,30,34H,9-11,22-24H2,1-8H3,(H,39,43)(H2,37,40,45)/t25-,30-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide?
(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide has a molecular weight of 664.85 g/mol, XLogP of 4.42, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(quinolin-8-ylmethyl)propanamide is sourced from PubChem (CID 67075111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).