tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate

C30H43N3O5 — CID 18020204

IUPACtert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCc1cc(C(C(=O)NCc2ccccc2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C)ccc1O
InChIInChI=1S/C30H43N3O5/c1-20(2)13-14-22(4)33(26(35)19-32-29(37)38-30(5,6)7)27(24-15-16-25(34)21(3)17-24)28(36)31-18-23-11-9-8-10-12-23/h8-12,15-17,20,22,27,34H,13-14,18-19H2,1-7H3,(H,31,36)(H,32,37)
InChIKeyJJZXARFRATVDQI-UHFFFAOYSA-N
MW525.69 g/mol
LogP5.24
Rot. Bonds11

About tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 18020204) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
PubChem CID18020204
Molecular FormulaC30H43N3O5
Molecular Weight525.69 g/mol
Exact Mass525.32
IUPAC Nametert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
SMILESCc1cc(C(C(=O)NCc2ccccc2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C)ccc1O
InChIInChI=1S/C30H43N3O5/c1-20(2)13-14-22(4)33(26(35)19-32-29(37)38-30(5,6)7)27(24-15-16-25(34)21(3)17-24)28(36)31-18-23-11-9-8-10-12-23/h8-12,15-17,20,22,27,34H,13-14,18-19H2,1-7H3,(H,31,36)(H,32,37)
InChIKeyJJZXARFRATVDQI-UHFFFAOYSA-N
XLogP5.24
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020024
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217596
methyl 2-[[2-(3,4-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetate
CID 18020167
tert-butyl N-[1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011939
tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate
CID 18018839
tert-butyl 2-[[2-(4-hydroxy-3-methylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
CID 18017645
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017369
tert-butyl N-[2-[butan-2-yl-[2-(butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019060
tert-butyl N-[2-[[2-(2-methylanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019935
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014279
tert-butyl N-[2-[[2-(benzylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate
CID 18018809
tert-butyl N-[2-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019995

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate (CID 18020204) is tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate is Cc1cc(C(C(=O)NCc2ccccc2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C)ccc1O.
What is the InChIKey of tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
The InChIKey is JJZXARFRATVDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-20(2)13-14-22(4)33(26(35)19-32-29(37)38-30(5,6)7)27(24-15-16-25(34)21(3)17-24)28(36)31-18-23-11-9-8-10-12-23/h8-12,15-17,20,22,27,34H,13-14,18-19H2,1-7H3,(H,31,36)(H,32,37).
What are the key properties of tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 525.69 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18020204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).