(2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide

C36H45N7O6 — CID 67075503

IUPAC(2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2nccnc12)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(C)NC(=O)NCc1ccccc1
InChIInChI=1S/C36H45N7O6/c1-5-48-35(49-6-2)25(3)43(23-28-13-10-14-30-33(28)38-20-19-37-30)34(46)31(21-26-15-17-29(44)18-16-26)40-32(45)24-42(4)41-36(47)39-22-27-11-8-7-9-12-27/h7-20,25,31,35,44H,5-6,21-24H2,1-4H3,(H,40,45)(H2,39,41,47)/t25-,31-/m0/s1
InChIKeyZXAJITFEVNQJPS-FKAPRUDGSA-N
MW671.80 g/mol
LogP3.53
Rot. Bonds17

About (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide

(2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide (PubChem CID 67075503) has the molecular formula C36H45N7O6 and a molecular weight of 671.80 g/mol. Its IUPAC name is (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide
PubChem CID67075503
Molecular FormulaC36H45N7O6
Molecular Weight671.80 g/mol
Exact Mass671.34
IUPAC Name(2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide
SMILESCCOC(OCC)[C@H](C)N(Cc1cccc2nccnc12)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(C)NC(=O)NCc1ccccc1
InChIInChI=1S/C36H45N7O6/c1-5-48-35(49-6-2)25(3)43(23-28-13-10-14-30-33(28)38-20-19-37-30)34(46)31(21-26-15-17-29(44)18-16-26)40-32(45)24-42(4)41-36(47)39-22-27-11-8-7-9-12-27/h7-20,25,31,35,44H,5-6,21-24H2,1-4H3,(H,40,45)(H2,39,41,47)/t25-,31-/m0/s1
InChIKeyZXAJITFEVNQJPS-FKAPRUDGSA-N
XLogP3.53
TPSA158.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.80
LogP ≤ 53.53
H-Bond Donors ≤ 54
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

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
tert-butyl (3S)-3-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-4-[[(2S)-1,1-diethoxypropan-2-yl]-(quinolin-8-ylmethyl)amino]-4-oxobutanoate
CID 67088309
(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
[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
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
(2S)-N-(1-benzothiophen-3-ylmethyl)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 67075548
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
(2S)-N-(1-benzothiophen-3-ylmethyl)-2-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 67075559
N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-methoxy-N-(naphthalen-1-ylmethyl)propanamide
CID 67075586
N-(1,1-diethoxypropan-2-yl)-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-3-(furan-2-yl)-N-(naphthalen-1-ylmethyl)propanamide
CID 67075265
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1,1-diethoxypropan-2-yl]-(quinoxalin-5-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 86698530

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide (CID 67075503) is (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide is CCOC(OCC)[C@H](C)N(Cc1cccc2nccnc12)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN(C)NC(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide?
The InChIKey is ZXAJITFEVNQJPS-FKAPRUDGSA-N. The full InChI is InChI=1S/C36H45N7O6/c1-5-48-35(49-6-2)25(3)43(23-28-13-10-14-30-33(28)38-20-19-37-30)34(46)31(21-26-15-17-29(44)18-16-26)40-32(45)24-42(4)41-36(47)39-22-27-11-8-7-9-12-27/h7-20,25,31,35,44H,5-6,21-24H2,1-4H3,(H,40,45)(H2,39,41,47)/t25-,31-/m0/s1.
What are the key properties of (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide?
(2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide has a molecular weight of 671.80 g/mol, XLogP of 3.53, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(benzylcarbamoylamino)-methylamino]acetyl]amino]-N-[(2S)-1,1-diethoxypropan-2-yl]-3-(4-hydroxyphenyl)-N-(quinoxalin-5-ylmethyl)propanamide is sourced from PubChem (CID 67075503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).