benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

C31H30N2O4 — CID 56694181

IUPACbenzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H30N2O4/c34-30(32-21-25-10-4-1-5-11-25)29(33-31(35)37-23-27-14-8-3-9-15-27)20-24-16-18-28(19-17-24)36-22-26-12-6-2-7-13-26/h1-19,29H,20-23H2,(H,32,34)(H,33,35)
InChIKeyNEEQHKCGIQMGHR-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.42
Rot. Bonds11

About benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (PubChem CID 56694181) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
PubChem CID56694181
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Namebenzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H30N2O4/c34-30(32-21-25-10-4-1-5-11-25)29(33-31(35)37-23-27-14-8-3-9-15-27)20-24-16-18-28(19-17-24)36-22-26-12-6-2-7-13-26/h1-19,29H,20-23H2,(H,32,34)(H,33,35)
InChIKeyNEEQHKCGIQMGHR-UHFFFAOYSA-N
XLogP5.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl N-[(2S)-4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11339458
benzyl N-[(2S)-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 7073166
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethylamino)propan-2-yl]carbamate
CID 70068071
tert-butyl 2-amino-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoate
CID 91409625
benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3098841
benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate
CID 90301490
benzyl N-[(2S)-3-amino-1-(benzylamino)-1-oxopropan-2-yl]carbamate
CID 24854322
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 54125429

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (CID 56694181) is benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The InChIKey is NEEQHKCGIQMGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O4/c34-30(32-21-25-10-4-1-5-11-25)29(33-31(35)37-23-27-14-8-3-9-15-27)20-24-16-18-28(19-17-24)36-22-26-12-6-2-7-13-26/h1-19,29H,20-23H2,(H,32,34)(H,33,35).
What are the key properties of benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate has a molecular weight of 494.59 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 56694181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).