[[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate

C31H30N2O3 — CID 46837592

IUPAC[[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate
SMILESCC(C(=O)NCc1ccccc1)c1cccc(C(OC(=O)NCc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C31H30N2O3/c1-23(30(34)32-21-24-12-5-2-6-13-24)27-18-11-19-28(20-27)29(26-16-9-4-10-17-26)36-31(35)33-22-25-14-7-3-8-15-25/h2-20,23,29H,21-22H2,1H3,(H,32,34)(H,33,35)
InChIKeySGHPXTZZZLZTBX-UHFFFAOYSA-N
MW478.59 g/mol
LogP6.12
Rot. Bonds9

About [[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate

[[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate (PubChem CID 46837592) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is [[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate.

Molecular Properties

Compound Name[[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate
PubChem CID46837592
Molecular FormulaC31H30N2O3
Molecular Weight478.59 g/mol
Exact Mass478.23
IUPAC Name[[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate
SMILESCC(C(=O)NCc1ccccc1)c1cccc(C(OC(=O)NCc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C31H30N2O3/c1-23(30(34)32-21-24-12-5-2-6-13-24)27-18-11-19-28(20-27)29(26-16-9-4-10-17-26)36-31(35)33-22-25-14-7-3-8-15-25/h2-20,23,29H,21-22H2,1H3,(H,32,34)(H,33,35)
InChIKeySGHPXTZZZLZTBX-UHFFFAOYSA-N
XLogP6.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-({2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl}(phenyl)methyl)carbamate
CID 56947089
benzyl N-[(R)-[(1S,2S)-2-methyl-2-[(propan-2-yl)carbamoyl]cyclopropyl](phenyl)methyl]carbamate
CID 56947088
[2''-(3-Methyl-butylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 9932430
N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[(phenylmethyl)amino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamic acid (phenylmethyl) ester
CID 3247282
benzyl N-[(R)-[(1R,2S)-2-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-methylcyclopropyl]-phenylmethyl]carbamate
CID 3247291
methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
CID 5459580
[(R)-1-Methyl-2-phenyl-1-((S)-1-phenyl-ethylcarbamoyl)-ethyl]-carbamic acid (R)-2-methyl-1-phenyl-propyl ester
CID 10504093
benzyl N-[[3-methyl-2-[2-methyl-6-(3-methylbutylcarbamoyl)phenyl]phenyl]methyl]carbamate
CID 11826630
[1-(1-Benzyl-2-benzylcarbamoyl-2-oxo-ethylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
CID 44343748
Methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate
CID 90681443
methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate
CID 127035947
[2''-(2,4-Difluoro-benzylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 9870026

Frequently Asked Questions

What is the IUPAC name of [[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate?
The IUPAC name of [[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate (CID 46837592) is [[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate.
What is the SMILES notation for [[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate?
The canonical SMILES for [[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate is CC(C(=O)NCc1ccccc1)c1cccc(C(OC(=O)NCc2ccccc2)c2ccccc2)c1.
What is the InChIKey of [[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate?
The InChIKey is SGHPXTZZZLZTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O3/c1-23(30(34)32-21-24-12-5-2-6-13-24)27-18-11-19-28(20-27)29(26-16-9-4-10-17-26)36-31(35)33-22-25-14-7-3-8-15-25/h2-20,23,29H,21-22H2,1H3,(H,32,34)(H,33,35).
What are the key properties of [[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate?
[[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate has a molecular weight of 478.59 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[1-(benzylamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-benzylcarbamate is sourced from PubChem (CID 46837592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).