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

C27H33ClN4O4 — CID 71459385

IUPACbenzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C27H33ClN4O4/c1-2-25(33)29-15-9-8-13-23(30-27(35)36-20-21-10-4-3-5-11-21)26(34)32-18-16-31(17-19-32)24-14-7-6-12-22(24)28/h2-7,10-12,14,23H,1,8-9,13,15-20H2,(H,29,33)(H,30,35)/t23-/m0/s1
InChIKeyKYVYJVRZPFRADU-QHCPKHFHSA-N
MW513.04 g/mol
LogP3.76
Rot. Bonds11

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

benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (PubChem CID 71459385) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
PubChem CID71459385
Molecular FormulaC27H33ClN4O4
Molecular Weight513.04 g/mol
Exact Mass512.22
IUPAC Namebenzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C27H33ClN4O4/c1-2-25(33)29-15-9-8-13-23(30-27(35)36-20-21-10-4-3-5-11-21)26(34)32-18-16-31(17-19-32)24-14-7-6-12-22(24)28/h2-7,10-12,14,23H,1,8-9,13,15-20H2,(H,29,33)(H,30,35)/t23-/m0/s1
InChIKeyKYVYJVRZPFRADU-QHCPKHFHSA-N
XLogP3.76
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (CID 71459385) is benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-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(c2ccccc2Cl)CC1.
What is the InChIKey of benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The InChIKey is KYVYJVRZPFRADU-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-2-25(33)29-15-9-8-13-23(30-27(35)36-20-21-10-4-3-5-11-21)26(34)32-18-16-31(17-19-32)24-14-7-6-12-22(24)28/h2-7,10-12,14,23H,1,8-9,13,15-20H2,(H,29,33)(H,30,35)/t23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate has a molecular weight of 513.04 g/mol, XLogP of 3.76, 11 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-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 71459385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).