tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

C30H37N3O5 — CID 18034246

IUPACtert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)cc1
InChIInChI=1S/C30H37N3O5/c1-6-17-33(28(36)25(19-34)32-29(37)38-30(3,4)5)26(22-13-11-20(2)12-14-22)27(35)31-24-16-15-21-9-7-8-10-23(21)18-24/h7-16,18,25-26,34H,6,17,19H2,1-5H3,(H,31,35)(H,32,37)
InChIKeyNVYGQVDIPGYJEX-UHFFFAOYSA-N
MW519.64 g/mol
LogP4.95
Rot. Bonds9

About tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18034246) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18034246
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Nametert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)cc1
InChIInChI=1S/C30H37N3O5/c1-6-17-33(28(36)25(19-34)32-29(37)38-30(3,4)5)26(22-13-11-20(2)12-14-22)27(35)31-24-16-15-21-9-7-8-10-23(21)18-24/h7-16,18,25-26,34H,6,17,19H2,1-5H3,(H,31,35)(H,32,37)
InChIKeyNVYGQVDIPGYJEX-UHFFFAOYSA-N
XLogP4.95
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[heptyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037381
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034411
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034441
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035761
tert-butyl N-[1-[butyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047071
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034321
tert-butyl N-[1-[[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057031
tert-butyl N-[4-amino-1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051511
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034354
tert-butyl N-[1-[hexyl-[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031111
tert-butyl N-[3-hydroxy-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18036211
tert-butyl N-[1-[ethyl-[1-(3-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (CID 18034246) is tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is CCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is NVYGQVDIPGYJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-6-17-33(28(36)25(19-34)32-29(37)38-30(3,4)5)26(22-13-11-20(2)12-14-22)27(35)31-24-16-15-21-9-7-8-10-23(21)18-24/h7-16,18,25-26,34H,6,17,19H2,1-5H3,(H,31,35)(H,32,37).
What are the key properties of tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 519.64 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18034246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).