3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide

C28H38Cl2N4O2 — CID 70970167

IUPAC3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide
SMILESCC[C@H](CNC(=O)[C@H](CCN1CCCCC1)NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C28H38Cl2N4O2/c1-2-21(22-9-5-3-6-10-22)20-33-28(36)26(13-18-34-16-7-4-8-17-34)31-14-15-32-27(35)23-11-12-24(29)25(30)19-23/h3,5-6,9-12,19,21,26,31H,2,4,7-8,13-18,20H2,1H3,(H,32,35)(H,33,36)/t21-,26+/m1/s1
InChIKeyZBVSPXFMAXRJAP-RLWLMLJZSA-N
MW533.54 g/mol
LogP4.87
Rot. Bonds13

About 3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide

3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide (PubChem CID 70970167) has the molecular formula C28H38Cl2N4O2 and a molecular weight of 533.54 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide
PubChem CID70970167
Molecular FormulaC28H38Cl2N4O2
Molecular Weight533.54 g/mol
Exact Mass532.24
IUPAC Name3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide
SMILESCC[C@H](CNC(=O)[C@H](CCN1CCCCC1)NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C28H38Cl2N4O2/c1-2-21(22-9-5-3-6-10-22)20-33-28(36)26(13-18-34-16-7-4-8-17-34)31-14-15-32-27(35)23-11-12-24(29)25(30)19-23/h3,5-6,9-12,19,21,26,31H,2,4,7-8,13-18,20H2,1H3,(H,32,35)(H,33,36)/t21-,26+/m1/s1
InChIKeyZBVSPXFMAXRJAP-RLWLMLJZSA-N
XLogP4.87
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide (CID 70970167) is 3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide is CC[C@H](CNC(=O)[C@H](CCN1CCCCC1)NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of 3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide?
The InChIKey is ZBVSPXFMAXRJAP-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H38Cl2N4O2/c1-2-21(22-9-5-3-6-10-22)20-33-28(36)26(13-18-34-16-7-4-8-17-34)31-14-15-32-27(35)23-11-12-24(29)25(30)19-23/h3,5-6,9-12,19,21,26,31H,2,4,7-8,13-18,20H2,1H3,(H,32,35)(H,33,36)/t21-,26+/m1/s1.
What are the key properties of 3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide?
3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide has a molecular weight of 533.54 g/mol, XLogP of 4.87, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]-4-piperidin-1-ylbutan-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 70970167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).