benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate

C21H29ClN4O5 — CID 162680090

IUPACbenzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate
SMILESNC(=O)CCN(NC(=O)[C@H](CC1CCCC1)NC(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C21H29ClN4O5/c22-13-19(28)26(11-10-18(23)27)25-20(29)17(12-15-6-4-5-7-15)24-21(30)31-14-16-8-2-1-3-9-16/h1-3,8-9,15,17H,4-7,10-14H2,(H2,23,27)(H,24,30)(H,25,29)/t17-/m0/s1
InChIKeyXTJSWSDZVWXCJV-KRWDZBQOSA-N
MW452.94 g/mol
LogP1.84
Rot. Bonds10

About benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate (PubChem CID 162680090) has the molecular formula C21H29ClN4O5 and a molecular weight of 452.94 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate
PubChem CID162680090
Molecular FormulaC21H29ClN4O5
Molecular Weight452.94 g/mol
Exact Mass452.18
IUPAC Namebenzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate
SMILESNC(=O)CCN(NC(=O)[C@H](CC1CCCC1)NC(=O)OCc1ccccc1)C(=O)CCl
InChIInChI=1S/C21H29ClN4O5/c22-13-19(28)26(11-10-18(23)27)25-20(29)17(12-15-6-4-5-7-15)24-21(30)31-14-16-8-2-1-3-9-16/h1-3,8-9,15,17H,4-7,10-14H2,(H2,23,27)(H,24,30)(H,25,29)/t17-/m0/s1
InChIKeyXTJSWSDZVWXCJV-KRWDZBQOSA-N
XLogP1.84
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 51.84
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

benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162739300
benzyl N-[(2S,3R)-1-[[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-sulfanylacetyl]hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 171109174
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
3-[[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-(2-chloroacetyl)amino]propanamide
CID 162739204
benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloropropanoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162685248
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 11793083
benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162680100
(2S)-3-cyclopropyl-1-oxo-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 58363617
benzyl N-(1-chloro-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929890
ethyl 3-[(3-amino-3-oxopropyl)-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 11621561

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate (CID 162680090) is benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate is NC(=O)CCN(NC(=O)[C@H](CC1CCCC1)NC(=O)OCc1ccccc1)C(=O)CCl.
What is the InChIKey of benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate?
The InChIKey is XTJSWSDZVWXCJV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29ClN4O5/c22-13-19(28)26(11-10-18(23)27)25-20(29)17(12-15-6-4-5-7-15)24-21(30)31-14-16-8-2-1-3-9-16/h1-3,8-9,15,17H,4-7,10-14H2,(H2,23,27)(H,24,30)(H,25,29)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate has a molecular weight of 452.94 g/mol, XLogP of 1.84, 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]-3-cyclopentyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162680090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).