benzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C25H33N3O6 — CID 55940762

IUPACbenzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCNC(=O)COc1ccc(CNC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C25H33N3O6/c1-5-26-22(29)16-33-20-12-11-19(13-21(20)32-4)14-27-24(30)23(17(2)3)28-25(31)34-15-18-9-7-6-8-10-18/h6-13,17,23H,5,14-16H2,1-4H3,(H,26,29)(H,27,30)(H,28,31)/t23-/m0/s1
InChIKeyDDJSGTOVXXVACJ-QHCPKHFHSA-N
MW471.55 g/mol
LogP2.78
Rot. Bonds12

About benzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 55940762) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID55940762
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Namebenzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCNC(=O)COc1ccc(CNC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C25H33N3O6/c1-5-26-22(29)16-33-20-12-11-19(13-21(20)32-4)14-27-24(30)23(17(2)3)28-25(31)34-15-18-9-7-6-8-10-18/h6-13,17,23H,5,14-16H2,1-4H3,(H,26,29)(H,27,30)(H,28,31)/t23-/m0/s1
InChIKeyDDJSGTOVXXVACJ-QHCPKHFHSA-N
XLogP2.78
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-phenylpropanamide
CID 119712627
tert-butyl N-[1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55964120
benzyl N-[(2S)-1-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55944322
N-ethyl-2-[2-methoxy-4-[[(2-methyl-1-phenylpropyl)amino]methyl]phenoxy]acetamide
CID 86908275
3-amino-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-3-phenylpropanamide
CID 119949555
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
2-[4-[[[(2R)-butan-2-yl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 94458976
benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
2-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119690822
2-amino-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentanamide
CID 119271942
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
2,3-dichloro-N-[1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-1-oxopropan-2-yl]benzamide
CID 55745695

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 55940762) is benzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCNC(=O)COc1ccc(CNC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1OC.
What is the InChIKey of benzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DDJSGTOVXXVACJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-5-26-22(29)16-33-20-12-11-19(13-21(20)32-4)14-27-24(30)23(17(2)3)28-25(31)34-15-18-9-7-6-8-10-18/h6-13,17,23H,5,14-16H2,1-4H3,(H,26,29)(H,27,30)(H,28,31)/t23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 471.55 g/mol, XLogP of 2.78, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55940762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).