tert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate

C35H42ClN3O4 — CID 46873450

IUPACtert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1N(C(=O)c1ccccc1Cl)C(CCc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C35H42ClN3O4/c1-35(2,3)43-34(42)37-24-26-16-10-13-21-30(26)39(33(41)28-19-11-12-20-29(28)36)31(23-22-25-14-6-4-7-15-25)32(40)38-27-17-8-5-9-18-27/h4,6-7,10-16,19-21,27,31H,5,8-9,17-18,22-24H2,1-3H3,(H,37,42)(H,38,40)
InChIKeyIAMYXEQKVGTBBK-UHFFFAOYSA-N
MW604.19 g/mol
LogP7.46
Rot. Bonds10

About tert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate

tert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate (PubChem CID 46873450) has the molecular formula C35H42ClN3O4 and a molecular weight of 604.19 g/mol. Its IUPAC name is tert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate
PubChem CID46873450
Molecular FormulaC35H42ClN3O4
Molecular Weight604.19 g/mol
Exact Mass603.29
IUPAC Nametert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1N(C(=O)c1ccccc1Cl)C(CCc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C35H42ClN3O4/c1-35(2,3)43-34(42)37-24-26-16-10-13-21-30(26)39(33(41)28-19-11-12-20-29(28)36)31(23-22-25-14-6-4-7-15-25)32(40)38-27-17-8-5-9-18-27/h4,6-7,10-16,19-21,27,31H,5,8-9,17-18,22-24H2,1-3H3,(H,37,42)(H,38,40)
InChIKeyIAMYXEQKVGTBBK-UHFFFAOYSA-N
XLogP7.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.19
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate (CID 46873450) is tert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccccc1N(C(=O)c1ccccc1Cl)C(CCc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of tert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate?
The InChIKey is IAMYXEQKVGTBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN3O4/c1-35(2,3)43-34(42)37-24-26-16-10-13-21-30(26)39(33(41)28-19-11-12-20-29(28)36)31(23-22-25-14-6-4-7-15-25)32(40)38-27-17-8-5-9-18-27/h4,6-7,10-16,19-21,27,31H,5,8-9,17-18,22-24H2,1-3H3,(H,37,42)(H,38,40).
What are the key properties of tert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate?
tert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate has a molecular weight of 604.19 g/mol, XLogP of 7.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(2-chlorobenzoyl)-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 46873450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).