benzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

C28H35ClN4O5 — CID 71450340

IUPACbenzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)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(c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C28H35ClN4O5/c1-3-26(34)30-14-8-7-11-23(31-28(36)38-20-21-9-5-4-6-10-21)27(35)33-17-15-32(16-18-33)24-19-22(29)12-13-25(24)37-2/h3-6,9-10,12-13,19,23H,1,7-8,11,14-18,20H2,2H3,(H,30,34)(H,31,36)/t23-/m0/s1
InChIKeyJSCRYHCVFDSLDH-QHCPKHFHSA-N
MW543.06 g/mol
LogP3.76
Rot. Bonds12

About benzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (PubChem CID 71450340) has the molecular formula C28H35ClN4O5 and a molecular weight of 543.06 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
PubChem CID71450340
Molecular FormulaC28H35ClN4O5
Molecular Weight543.06 g/mol
Exact Mass542.23
IUPAC Namebenzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)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(c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C28H35ClN4O5/c1-3-26(34)30-14-8-7-11-23(31-28(36)38-20-21-9-5-4-6-10-21)27(35)33-17-15-32(16-18-33)24-19-22(29)12-13-25(24)37-2/h3-6,9-10,12-13,19,23H,1,7-8,11,14-18,20H2,2H3,(H,30,34)(H,31,36)/t23-/m0/s1
InChIKeyJSCRYHCVFDSLDH-QHCPKHFHSA-N
XLogP3.76
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.06
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (CID 71450340) is benzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)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(c2cc(Cl)ccc2OC)CC1.
What is the InChIKey of benzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The InChIKey is JSCRYHCVFDSLDH-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H35ClN4O5/c1-3-26(34)30-14-8-7-11-23(31-28(36)38-20-21-9-5-4-6-10-21)27(35)33-17-15-32(16-18-33)24-19-22(29)12-13-25(24)37-2/h3-6,9-10,12-13,19,23H,1,7-8,11,14-18,20H2,2H3,(H,30,34)(H,31,36)/t23-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate has a molecular weight of 543.06 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 71450340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).