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

C22H31ClN4O5 — CID 162680100

IUPACbenzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CC1CCCNC1=O)C(=O)CCl
InChIInChI=1S/C22H31ClN4O5/c1-15(2)11-18(25-22(31)32-14-16-7-4-3-5-8-16)21(30)26-27(19(28)12-23)13-17-9-6-10-24-20(17)29/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)/t17?,18-/m0/s1
InChIKeySUJHQSHWRKZNKS-ZVAWYAOSSA-N
MW466.97 g/mol
LogP1.95
Rot. Bonds9

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

benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 162680100) has the molecular formula C22H31ClN4O5 and a molecular weight of 466.97 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID162680100
Molecular FormulaC22H31ClN4O5
Molecular Weight466.97 g/mol
Exact Mass466.20
IUPAC Namebenzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CC1CCCNC1=O)C(=O)CCl
InChIInChI=1S/C22H31ClN4O5/c1-15(2)11-18(25-22(31)32-14-16-7-4-3-5-8-16)21(30)26-27(19(28)12-23)13-17-9-6-10-24-20(17)29/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)/t17?,18-/m0/s1
InChIKeySUJHQSHWRKZNKS-ZVAWYAOSSA-N
XLogP1.95
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 51.95
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

methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 155736248
benzyl N-[(2R)-1-[2-(2-chloroacetyl)-2-propylhydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162739300
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-[(3S)-2-oxoazepan-3-yl]butanoate
CID 167142558
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 134306185
N-[(2R)-1-[2-(2-chloroacetyl)-2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162739148
N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopyrrolidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 162680131
benzyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]-2-propanoylhydrazinyl]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 167713196
benzyl N-[1-[(2,3-dioxoazocan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731446
[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propylidene]oxidanium
CID 155907150
benzyl N-[(2S)-1-[2-(3-amino-3-oxopropyl)-2-(2-chloroacetyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]carbamate
CID 162680090
(2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CID 131704476
(1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 137348969

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 162680100) is benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NN(CC1CCCNC1=O)C(=O)CCl.
What is the InChIKey of benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is SUJHQSHWRKZNKS-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H31ClN4O5/c1-15(2)11-18(25-22(31)32-14-16-7-4-3-5-8-16)21(30)26-27(19(28)12-23)13-17-9-6-10-24-20(17)29/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,24,29)(H,25,31)(H,26,30)/t17?,18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 466.97 g/mol, XLogP of 1.95, 9 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-(2-chloroacetyl)-2-[(2-oxopiperidin-3-yl)methyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 162680100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).