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

C31H36N4O4 — CID 71452148

IUPACbenzyl N-[(2S)-1-(4-naphthalen-2-ylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C31H36N4O4/c1-2-29(36)32-17-9-8-14-28(33-31(38)39-23-24-10-4-3-5-11-24)30(37)35-20-18-34(19-21-35)27-16-15-25-12-6-7-13-26(25)22-27/h2-7,10-13,15-16,22,28H,1,8-9,14,17-21,23H2,(H,32,36)(H,33,38)/t28-/m0/s1
InChIKeyPPQGEKONFFGRHB-NDEPHWFRSA-N
MW528.65 g/mol
LogP4.26
Rot. Bonds11

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

benzyl N-[(2S)-1-(4-naphthalen-2-ylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (PubChem CID 71452148) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(4-naphthalen-2-ylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(4-naphthalen-2-ylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
PubChem CID71452148
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Namebenzyl N-[(2S)-1-(4-naphthalen-2-ylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(c2ccc3ccccc3c2)CC1
InChIInChI=1S/C31H36N4O4/c1-2-29(36)32-17-9-8-14-28(33-31(38)39-23-24-10-4-3-5-11-24)30(37)35-20-18-34(19-21-35)27-16-15-25-12-6-7-13-26(25)22-27/h2-7,10-13,15-16,22,28H,1,8-9,14,17-21,23H2,(H,32,36)(H,33,38)/t28-/m0/s1
InChIKeyPPQGEKONFFGRHB-NDEPHWFRSA-N
XLogP4.26
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.26
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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((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-propyl)-carbamic acid benzyl ester
CID 44382238
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CID 15978897
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(4-naphthalen-2-ylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(4-naphthalen-2-ylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (CID 71452148) is benzyl N-[(2S)-1-(4-naphthalen-2-ylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(4-naphthalen-2-ylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(4-naphthalen-2-ylpiperazin-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(c2ccc3ccccc3c2)CC1.
What is the InChIKey of benzyl N-[(2S)-1-(4-naphthalen-2-ylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The InChIKey is PPQGEKONFFGRHB-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-2-29(36)32-17-9-8-14-28(33-31(38)39-23-24-10-4-3-5-11-24)30(37)35-20-18-34(19-21-35)27-16-15-25-12-6-7-13-26(25)22-27/h2-7,10-13,15-16,22,28H,1,8-9,14,17-21,23H2,(H,32,36)(H,33,38)/t28-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(4-naphthalen-2-ylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-(4-naphthalen-2-ylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate has a molecular weight of 528.65 g/mol, XLogP of 4.26, 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-naphthalen-2-ylpiperazin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 71452148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).