benzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

C22H32N4O4 — CID 71455726

IUPACbenzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H32N4O4/c1-3-20(27)23-12-8-7-11-19(21(28)26-15-13-25(2)14-16-26)24-22(29)30-17-18-9-5-4-6-10-18/h3-6,9-10,19H,1,7-8,11-17H2,2H3,(H,23,27)(H,24,29)/t19-/m0/s1
InChIKeyIOYOVQMNXGBNRG-IBGZPJMESA-N
MW416.52 g/mol
LogP1.53
Rot. Bonds10

About benzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (PubChem CID 71455726) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
PubChem CID71455726
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Namebenzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H32N4O4/c1-3-20(27)23-12-8-7-11-19(21(28)26-15-13-25(2)14-16-26)24-22(29)30-17-18-9-5-4-6-10-18/h3-6,9-10,19H,1,7-8,11-17H2,2H3,(H,23,27)(H,24,29)/t19-/m0/s1
InChIKeyIOYOVQMNXGBNRG-IBGZPJMESA-N
XLogP1.53
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Mdl-28170
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AK 295
CID 183798
MG-115
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MG-262
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aza-peptide Michael acceptor, 5i
CID 11444450
2-Benzyloxycarbonylamino-3-{[(R)-1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
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(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438
Z-Phe-Leu-OH
CID 7272330

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (CID 71455726) is benzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of benzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The InChIKey is IOYOVQMNXGBNRG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N4O4/c1-3-20(27)23-12-8-7-11-19(21(28)26-15-13-25(2)14-16-26)24-22(29)30-17-18-9-5-4-6-10-18/h3-6,9-10,19H,1,7-8,11-17H2,2H3,(H,23,27)(H,24,29)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate has a molecular weight of 416.52 g/mol, XLogP of 1.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 71455726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).