tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C29H41N3O5 — CID 18036044

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CC)cc1
InChIInChI=1S/C29H41N3O5/c1-7-20(3)32(27(35)24(19-33)31-28(36)37-29(4,5)6)25(23-16-14-21(8-2)15-17-23)26(34)30-18-22-12-10-9-11-13-22/h9-17,20,24-25,33H,7-8,18-19H2,1-6H3,(H,30,34)(H,31,36)
InChIKeyWZRDOBRHIUZFNY-UHFFFAOYSA-N
MW511.66 g/mol
LogP4.12
Rot. Bonds11

About tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18036044) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18036044
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CC)cc1
InChIInChI=1S/C29H41N3O5/c1-7-20(3)32(27(35)24(19-33)31-28(36)37-29(4,5)6)25(23-16-14-21(8-2)15-17-23)26(34)30-18-22-12-10-9-11-13-22/h9-17,20,24-25,33H,7-8,18-19H2,1-6H3,(H,30,34)(H,31,36)
InChIKeyWZRDOBRHIUZFNY-UHFFFAOYSA-N
XLogP4.12
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18013244
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036059
tert-butyl 2-[[2-[butan-2-yl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18036050
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057419
tert-butyl N-[1-[butan-2-yl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036048
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040319
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-butan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047399
tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035892
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211776
tert-butyl N-[1-[butan-2-yl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036046
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034244
tert-butyl N-[1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18036044) is tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CC)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is WZRDOBRHIUZFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-7-20(3)32(27(35)24(19-33)31-28(36)37-29(4,5)6)25(23-16-14-21(8-2)15-17-23)26(34)30-18-22-12-10-9-11-13-22/h9-17,20,24-25,33H,7-8,18-19H2,1-6H3,(H,30,34)(H,31,36).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 511.66 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(benzylamino)-1-(4-ethylphenyl)-2-oxoethyl]-butan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18036044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).