tert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate

C38H40ClFN4O6 — CID 139834502

IUPACtert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate
SMILESCCC(NCc1ccccc1F)C(=O)Nc1ccc(Cl)c(C(=O)c2ccc(NC(C)=O)cc2)c1Oc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C38H40ClFN4O6/c1-6-31(41-22-26-11-7-8-13-30(26)40)36(47)44-32-19-18-29(39)33(34(46)25-14-16-27(17-15-25)43-23(2)45)35(32)49-28-12-9-10-24(20-28)21-42-37(48)50-38(3,4)5/h7-20,31,41H,6,21-22H2,1-5H3,(H,42,48)(H,43,45)(H,44,47)
InChIKeyDAFRLJJVDNQNTD-UHFFFAOYSA-N
MW703.21 g/mol
LogP7.99
Rot. Bonds13

About tert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate

tert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate (PubChem CID 139834502) has the molecular formula C38H40ClFN4O6 and a molecular weight of 703.21 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate
PubChem CID139834502
Molecular FormulaC38H40ClFN4O6
Molecular Weight703.21 g/mol
Exact Mass702.26
IUPAC Nametert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate
SMILESCCC(NCc1ccccc1F)C(=O)Nc1ccc(Cl)c(C(=O)c2ccc(NC(C)=O)cc2)c1Oc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C38H40ClFN4O6/c1-6-31(41-22-26-11-7-8-13-30(26)40)36(47)44-32-19-18-29(39)33(34(46)25-14-16-27(17-15-25)43-23(2)45)35(32)49-28-12-9-10-24(20-28)21-42-37(48)50-38(3,4)5/h7-20,31,41H,6,21-22H2,1-5H3,(H,42,48)(H,43,45)(H,44,47)
InChIKeyDAFRLJJVDNQNTD-UHFFFAOYSA-N
XLogP7.99
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.21
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[3-[5-chloro-2-[2-[2-[(2-fluorophenyl)methylamino]butanoylcarbamoyl]-5-nitrophenyl]phenoxy]phenyl]methyl]carbamate
CID 139834477
4-[N-(4-acetamidobenzoyl)-4-chloro-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]anilino]butanoic acid
CID 69352843
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
4-acetamido-N-[(3-phenoxyphenyl)methyl]benzamide
CID 39022053
tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate
CID 167200165
tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
CID 139414140
tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
CID 58104450
tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate
CID 166771269
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123934572
tert-butyl N-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methyl]carbamate
CID 170714712
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate (CID 139834502) is tert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate is CCC(NCc1ccccc1F)C(=O)Nc1ccc(Cl)c(C(=O)c2ccc(NC(C)=O)cc2)c1Oc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate?
The InChIKey is DAFRLJJVDNQNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClFN4O6/c1-6-31(41-22-26-11-7-8-13-30(26)40)36(47)44-32-19-18-29(39)33(34(46)25-14-16-27(17-15-25)43-23(2)45)35(32)49-28-12-9-10-24(20-28)21-42-37(48)50-38(3,4)5/h7-20,31,41H,6,21-22H2,1-5H3,(H,42,48)(H,43,45)(H,44,47).
What are the key properties of tert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate?
tert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate has a molecular weight of 703.21 g/mol, XLogP of 7.99, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[2-(4-acetamidobenzoyl)-3-chloro-6-[2-[(2-fluorophenyl)methylamino]butanoylamino]phenoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 139834502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).