tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate

C36H50N6O7 — CID 67088309

IUPACtert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CN(C)NC(=O)NCc1ccccc1
InChIInChI=1S/C36H50N6O7/c1-8-47-34(48-9-2)25(3)42(23-28-18-13-17-27-19-14-20-37-32(27)28)33(45)29(21-31(44)49-36(4,5)6)39-30(43)24-41(7)40-35(46)38-22-26-15-11-10-12-16-26/h10-20,25,29,34H,8-9,21-24H2,1-7H3,(H,39,43)(H2,38,40,46)/t25-,29-/m0/s1
InChIKeyKYKRDXRHCYLRAX-SVEHJYQDSA-N
MW678.83 g/mol
LogP3.91
Rot. Bonds17

About tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate

tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate (PubChem CID 67088309) has the molecular formula C36H50N6O7 and a molecular weight of 678.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate
PubChem CID67088309
Molecular FormulaC36H50N6O7
Molecular Weight678.83 g/mol
Exact Mass678.37
IUPAC Nametert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CN(C)NC(=O)NCc1ccccc1
InChIInChI=1S/C36H50N6O7/c1-8-47-34(48-9-2)25(3)42(23-28-18-13-17-27-19-14-20-37-32(27)28)33(45)29(21-31(44)49-36(4,5)6)39-30(43)24-41(7)40-35(46)38-22-26-15-11-10-12-16-26/h10-20,25,29,34H,8-9,21-24H2,1-7H3,(H,39,43)(H2,38,40,46)/t25-,29-/m0/s1
InChIKeyKYKRDXRHCYLRAX-SVEHJYQDSA-N
XLogP3.91
TPSA151.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.83
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate
CID 67088249
tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate
CID 67088247
tert-butyl-[6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid
CID 67088316
[6-[1,1-diethoxypropan-2-yl(quinolin-8-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid
CID 67075030
(2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide
CID 67075503
2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67075570
(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-[(2-methylpropan-2-yl)oxy]-N-(naphthalen-1-ylmethyl)propanamide
CID 67088314
(2S)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67088188
2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-(1,1-diethoxypropan-2-yl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-N-(naphthalen-1-ylmethyl)propanamide
CID 67088480
2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide
CID 67075483
tert-butyl-[6-[1,1-diethoxypropan-2-yl(naphthalen-1-ylmethyl)amino]-5-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-6-oxohexyl]carbamic acid
CID 67088630
tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate
CID 67088336

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate (CID 67088309) is tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate is CCOC(OCC)[C@H](C)N(Cc1cccc2cccnc12)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CN(C)NC(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate?
The InChIKey is KYKRDXRHCYLRAX-SVEHJYQDSA-N. The full InChI is InChI=1S/C36H50N6O7/c1-8-47-34(48-9-2)25(3)42(23-28-18-13-17-27-19-14-20-37-32(27)28)33(45)29(21-31(44)49-36(4,5)6)39-30(43)24-41(7)40-35(46)38-22-26-15-11-10-12-16-26/h10-20,25,29,34H,8-9,21-24H2,1-7H3,(H,39,43)(H2,38,40,46)/t25-,29-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate?
tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate has a molecular weight of 678.83 g/mol, XLogP of 3.91, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate is sourced from PubChem (CID 67088309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).