tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C28H39N3O6 — CID 18035389

IUPACtert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccc(C)cc2)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C28H39N3O6/c1-18-9-11-19(12-10-18)23(24(33)29-20-13-15-21(36-8)16-14-20)31(27(2,3)4)25(34)22(17-32)30-26(35)37-28(5,6)7/h9-16,22-23,32H,17H2,1-8H3,(H,29,33)(H,30,35)
InChIKeyXHYZJZZNITZXFQ-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.20
Rot. Bonds8

About tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035389) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18035389
Molecular FormulaC28H39N3O6
Molecular Weight513.64 g/mol
Exact Mass513.28
IUPAC Nametert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(c2ccc(C)cc2)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C28H39N3O6/c1-18-9-11-19(12-10-18)23(24(33)29-20-13-15-21(36-8)16-14-20)31(27(2,3)4)25(34)22(17-32)30-26(35)37-28(5,6)7/h9-16,22-23,32H,17H2,1-8H3,(H,29,33)(H,30,35)
InChIKeyXHYZJZZNITZXFQ-UHFFFAOYSA-N
XLogP4.20
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035494
tert-butyl N-[3-hydroxy-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18034534
tert-butyl N-[1-[cyclopropyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033679
tert-butyl N-[4-amino-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049354
tert-butyl N-[4-amino-1-[tert-butyl-[1-(3,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052654
tert-butyl N-[1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035416
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-[[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032299
tert-butyl N-[1-[tert-butyl-[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024019
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18211121
tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18029779
tert-butyl N-[1-[tert-butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035389) is tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccc(C)cc2)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is XHYZJZZNITZXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-18-9-11-19(12-10-18)23(24(33)29-20-13-15-21(36-8)16-14-20)31(27(2,3)4)25(34)22(17-32)30-26(35)37-28(5,6)7/h9-16,22-23,32H,17H2,1-8H3,(H,29,33)(H,30,35).
What are the key properties of tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[tert-butyl-[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).