tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate

C28H39N3O5 — CID 108920873

IUPACtert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCc1ccc(OCC(=O)Nc2ccccc2CNC(=O)CCNC(=O)OC(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H39N3O5/c1-19-12-13-23(21(16-19)27(2,3)4)35-18-25(33)31-22-11-9-8-10-20(22)17-30-24(32)14-15-29-26(34)36-28(5,6)7/h8-13,16H,14-15,17-18H2,1-7H3,(H,29,34)(H,30,32)(H,31,33)
InChIKeyITZZMQZOIFYEIH-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.84
Rot. Bonds9

About tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108920873) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
PubChem CID108920873
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Nametert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
SMILESCc1ccc(OCC(=O)Nc2ccccc2CNC(=O)CCNC(=O)OC(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C28H39N3O5/c1-19-12-13-23(21(16-19)27(2,3)4)35-18-25(33)31-22-11-9-8-10-20(22)17-30-24(32)14-15-29-26(34)36-28(5,6)7/h8-13,16H,14-15,17-18H2,1-7H3,(H,29,34)(H,30,32)(H,31,33)
InChIKeyITZZMQZOIFYEIH-UHFFFAOYSA-N
XLogP4.84
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[[4-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920485
tert-butyl N-[3-[[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920877
tert-butyl N-[2-[2-[[[2-(2,4-dimethylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917947
N-[2-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 108934086
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777
tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921049
tert-butyl N-[3-oxo-3-[2-[(3-phenoxypropanoylamino)methyl]anilino]propyl]carbamate
CID 108920928
tert-butyl N-[3-oxo-3-[[2-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920927
tert-butyl N-[2-[2-[[[2-(4-methylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918105
tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate
CID 108920770
tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920439
tert-butyl N-[3-[[2-[(5-chloro-2-methoxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920861

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate (CID 108920873) is tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate is Cc1ccc(OCC(=O)Nc2ccccc2CNC(=O)CCNC(=O)OC(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is ITZZMQZOIFYEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-19-12-13-23(21(16-19)27(2,3)4)35-18-25(33)31-22-11-9-8-10-20(22)17-30-24(32)14-15-29-26(34)36-28(5,6)7/h8-13,16H,14-15,17-18H2,1-7H3,(H,29,34)(H,30,32)(H,31,33).
What are the key properties of tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 4.84, 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-[[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).