benzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

C34H36N6O7 — CID 45483363

IUPACbenzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCCc2ccccc21)c1ccccc1
InChIInChI=1S/C34H36N6O7/c1-23(36-34(46)47-22-24-11-4-2-5-12-24)32(44)37-31(26-14-6-3-7-15-26)33(45)38-40(21-28(35)41)30(43)19-18-29(42)39-20-10-16-25-13-8-9-17-27(25)39/h2-9,11-15,17-19,23,31H,10,16,20-22H2,1H3,(H2,35,41)(H,36,46)(H,37,44)(H,38,45)/b19-18+/t23-,31+/m1/s1
InChIKeyYQHFETOFCIJFHA-UTCXHRGOSA-N
MW640.70 g/mol
LogP2.04
Rot. Bonds11

About benzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 45483363) has the molecular formula C34H36N6O7 and a molecular weight of 640.70 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID45483363
Molecular FormulaC34H36N6O7
Molecular Weight640.70 g/mol
Exact Mass640.26
IUPAC Namebenzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCCc2ccccc21)c1ccccc1
InChIInChI=1S/C34H36N6O7/c1-23(36-34(46)47-22-24-11-4-2-5-12-24)32(44)37-31(26-14-6-3-7-15-26)33(45)38-40(21-28(35)41)30(43)19-18-29(42)39-20-10-16-25-13-8-9-17-27(25)39/h2-9,11-15,17-19,23,31H,10,16,20-22H2,1H3,(H2,35,41)(H,36,46)(H,37,44)(H,38,45)/b19-18+/t23-,31+/m1/s1
InChIKeyYQHFETOFCIJFHA-UTCXHRGOSA-N
XLogP2.04
TPSA180.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.70
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

aza-peptide Michael acceptor, 5l
CID 24825283
aza-peptide Michael acceptor, 5d
CID 24825277
aza-peptide Michael acceptor, 5h
CID 24825280
benzyl N-[(1S)-1-{[(2S)-1-[(2E)-N-(carbamoylmethyl)-4-oxo-4-(1,2,3,4-tetrahydroquinolin-1-yl)but-2-enehydrazido]-1-oxopropan-2-yl]carbamoyl}ethyl]carbamate
CID 24825294
aza-peptide Michael acceptor, 5u
CID 24825296
((R)-2-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-ethyl)-carbamic acid benzyl ester
CID 44382187
((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-propyl)-carbamic acid benzyl ester
CID 44382238
N-(4-Benzoyl-phenyl)-2-[4-(2-oxo-4H-benzo[d][1,3]oxazin-1-yl)-piperidin-1-yl]-acetamide
CID 10096226
benzyl N-[(2S)-1-(4-naphthalen-2-ylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71452148
benzyl 3-[(2,5-dimethylphenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 3113591
{(S)-1-[(S)-1-Benzyl-2-(4-piperidin-1-yl-phenylamino)-ethylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 10437715
((R)-3-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-propyl)-carbamic acid benzyl ester
CID 44382185

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (CID 45483363) is benzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)N1CCCc2ccccc21)c1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is YQHFETOFCIJFHA-UTCXHRGOSA-N. The full InChI is InChI=1S/C34H36N6O7/c1-23(36-34(46)47-22-24-11-4-2-5-12-24)32(44)37-31(26-14-6-3-7-15-26)33(45)38-40(21-28(35)41)30(43)19-18-29(42)39-20-10-16-25-13-8-9-17-27(25)39/h2-9,11-15,17-19,23,31H,10,16,20-22H2,1H3,(H2,35,41)(H,36,46)(H,37,44)(H,38,45)/b19-18+/t23-,31+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 640.70 g/mol, XLogP of 2.04, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[(1S)-2-[2-(2-amino-2-oxoethyl)-2-[(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoyl]hydrazinyl]-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 45483363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).