benzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate

C27H33N3O5 — CID 142042363

IUPACbenzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)N/C(=C/N1CCOCC1)C(=O)c1ccccc1
InChIInChI=1S/C27H33N3O5/c1-20(2)17-23(29-27(33)35-19-21-9-5-3-6-10-21)26(32)28-24(18-30-13-15-34-16-14-30)25(31)22-11-7-4-8-12-22/h3-12,18,20,23H,13-17,19H2,1-2H3,(H,28,32)(H,29,33)/b24-18+
InChIKeyIUCCAAKRLWZCHG-HKOYGPOVSA-N
MW479.58 g/mol
LogP3.50
Rot. Bonds10

About benzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 142042363) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is benzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID142042363
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Namebenzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)N/C(=C/N1CCOCC1)C(=O)c1ccccc1
InChIInChI=1S/C27H33N3O5/c1-20(2)17-23(29-27(33)35-19-21-9-5-3-6-10-21)26(32)28-24(18-30-13-15-34-16-14-30)25(31)22-11-7-4-8-12-22/h3-12,18,20,23H,13-17,19H2,1-2H3,(H,28,32)(H,29,33)/b24-18+
InChIKeyIUCCAAKRLWZCHG-HKOYGPOVSA-N
XLogP3.50
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[(3-amino-3-oxo-1-piperidin-1-ylprop-1-en-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 90772429
methyl (E)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pent-2-enoate
CID 102292600
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-2-[(4-methyl-1-oxopentan-2-yl)amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate
CID 73014185
benzyl N-[(2S)-1-[[(Z)-1-acetamido-3-amino-3-oxoprop-1-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 59101235
benzyl (2S)-4-methyl-2-[[2-[16-[2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-oxoethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]acetyl]amino]pentanoate
CID 99662039
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-oxolan-3-yl]amino]pentan-2-yl]carbamate
CID 123959653
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10483050
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 142042363) is benzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N/C(=C/N1CCOCC1)C(=O)c1ccccc1.
What is the InChIKey of benzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is IUCCAAKRLWZCHG-HKOYGPOVSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-20(2)17-23(29-27(33)35-19-21-9-5-3-6-10-21)26(32)28-24(18-30-13-15-34-16-14-30)25(31)22-11-7-4-8-12-22/h3-12,18,20,23H,13-17,19H2,1-2H3,(H,28,32)(H,29,33)/b24-18+.
What are the key properties of benzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 479.58 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-methyl-1-[[(E)-1-morpholin-4-yl-3-oxo-3-phenylprop-1-en-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 142042363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).