benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate

C31H30N4O3 — CID 155556968

IUPACbenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ncccn1)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H30N4O3/c36-30(34-27(21-24-11-4-1-5-12-24)17-18-29-32-19-10-20-33-29)28(22-25-13-6-2-7-14-25)35-31(37)38-23-26-15-8-3-9-16-26/h1-20,27-28H,21-23H2,(H,34,36)(H,35,37)/b18-17+/t27-,28+/m1/s1
InChIKeyHBDAKAAARJLQFK-MQKGHYHGSA-N
MW506.61 g/mol
LogP4.76
Rot. Bonds11

About benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate (PubChem CID 155556968) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate
PubChem CID155556968
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Namebenzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ncccn1)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H30N4O3/c36-30(34-27(21-24-11-4-1-5-12-24)17-18-29-32-19-10-20-33-29)28(22-25-13-6-2-7-14-25)35-31(37)38-23-26-15-8-3-9-16-26/h1-20,27-28H,21-23H2,(H,34,36)(H,35,37)/b18-17+/t27-,28+/m1/s1
InChIKeyHBDAKAAARJLQFK-MQKGHYHGSA-N
XLogP4.76
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamic acid
CID 174231941
benzyl N-[(2S)-1-[[(E,3S)-7-amino-1-pyridin-2-ylhept-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 174231921
benzyl N-[(2S)-1-[[(E,2S)-4-(1-methylpyridin-1-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155523099
benzyl N-[(2S)-1-[[(E,2S)-4-(3-methyl-1,3-thiazol-3-ium-2-yl)-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155525668
benzyl N-[(2R)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]carbamate
CID 1131245
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
CID 139914099
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
benzyl N-[(2S)-1-oxo-1-[(1-oxo-1,3-diphenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamate
CID 12968144
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
benzyl N-[(2S)-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54208695
benzyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 10178881

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate (CID 155556968) is benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ncccn1)Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is HBDAKAAARJLQFK-MQKGHYHGSA-N. The full InChI is InChI=1S/C31H30N4O3/c36-30(34-27(21-24-11-4-1-5-12-24)17-18-29-32-19-10-20-33-29)28(22-25-13-6-2-7-14-25)35-31(37)38-23-26-15-8-3-9-16-26/h1-20,27-28H,21-23H2,(H,34,36)(H,35,37)/b18-17+/t27-,28+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 506.61 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-3-phenyl-1-[[(E,2S)-1-phenyl-4-pyrimidin-2-ylbut-3-en-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 155556968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).