benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

C19H27ClN4O5 — CID 162680084

IUPACbenzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)CCl
InChIInChI=1S/C19H27ClN4O5/c1-13(2)10-15(22-19(28)29-12-14-6-4-3-5-7-14)18(27)23-24(17(26)11-20)9-8-16(21)25/h3-7,13,15H,8-12H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)/t15-/m0/s1
InChIKeySEDQMDCLDZNPIX-HNNXBMFYSA-N
MW426.90 g/mol
LogP1.30
Rot. Bonds10

About benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 162680084) has the molecular formula C19H27ClN4O5 and a molecular weight of 426.90 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID162680084
Molecular FormulaC19H27ClN4O5
Molecular Weight426.90 g/mol
Exact Mass426.17
IUPAC Namebenzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)CCl
InChIInChI=1S/C19H27ClN4O5/c1-13(2)10-15(22-19(28)29-12-14-6-4-3-5-7-14)18(27)23-24(17(26)11-20)9-8-16(21)25/h3-7,13,15H,8-12H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)/t15-/m0/s1
InChIKeySEDQMDCLDZNPIX-HNNXBMFYSA-N
XLogP1.30
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

MG-132
CID 462382
Calpeptin
CID 73364
Dibenzyl (carbonylbis(2,1-hydrazinediyl((2S)-4-methyl-1-oxo-1,2-pentanediyl)))biscarbamate
CID 5288634
MG-115
CID 9868928
(S)-benzyl 1-(2-cyano-1,2-dimethylhydrazinyl)-4-methyl-1-oxopentan-2-ylcarbamate
CID 24897809
benzyl N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamate
CID 2532
1,3-Bis[[n-[(phenylmethoxy)carbonyl]-l-leucyl]amino]-2-propanone
CID 5289345
benzyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-methylbutyl]carbamate
CID 11702208
benzyl N-[4-methyl-1-[2-[[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 1339
benzyl N-[(1S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)carbamoyl]-3-methylbutyl]carbamate
CID 10524384
aza-peptide Michael acceptor, 5b
CID 24825275
benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]carbamoyl]hydrazinyl]pentan-2-yl]carbamate
CID 10030928

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 162680084) is benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CCC(N)=O)C(=O)CCl.
What is the InChIKey of benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is SEDQMDCLDZNPIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27ClN4O5/c1-13(2)10-15(22-19(28)29-12-14-6-4-3-5-7-14)18(27)23-24(17(26)11-20)9-8-16(21)25/h3-7,13,15H,8-12H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)/t15-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 426.90 g/mol, XLogP of 1.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 162680084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).