6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide;ethane

C36H51ClN4O2 — CID 143853012

About 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide;ethane

6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide;ethane (PubChem CID 143853012) has the molecular formula C36H51ClN4O2 and a molecular weight of 607.28 g/mol. Its IUPAC name is 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide;ethane
• PubChem CID: 143853012
• Molecular Formula: C36H51ClN4O2
• Molecular Weight: 607.28 g/mol
• Exact Mass: 606.37
• IUPAC Name: 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide;ethane
• SMILES: CC.CC[C@H](CN(CC)C(=O)[C@H](CCN1CCCCC1)NCCNC(=O)c1ccc2cc(Cl)ccc2c1)c1ccccc1
• InChI: InChI=1S/C34H45ClN4O2.C2H6/c1-3-26(27-11-7-5-8-12-27)25-39(4-2)34(41)32(17-22-38-20-9-6-10-21-38)36-18-19-37-33(40)30-14-13-29-24-31(35)16-15-28(29)23-30;1-2/h5,7-8,11-16,23-24,26,32,36H,3-4,6,9-10,17-22,25H2,1-2H3,(H,37,40);1-2H3/t26-,32+;/m1./s1
• InChIKey: XJXURYMOWAXHQH-RGBOLYFBSA-N
• XLogP: 7.13
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.28
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide;ethane?

The IUPAC name of 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide;ethane (CID 143853012) is 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide;ethane.

What is the SMILES notation for 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide;ethane?

The canonical SMILES for 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide;ethane is CC.CC[C@H](CN(CC)C(=O)[C@H](CCN1CCCCC1)NCCNC(=O)c1ccc2cc(Cl)ccc2c1)c1ccccc1.

What is the InChIKey of 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide;ethane?

The InChIKey is XJXURYMOWAXHQH-RGBOLYFBSA-N. The full InChI is InChI=1S/C34H45ClN4O2.C2H6/c1-3-26(27-11-7-5-8-12-27)25-39(4-2)34(41)32(17-22-38-20-9-6-10-21-38)36-18-19-37-33(40)30-14-13-29-24-31(35)16-15-28(29)23-30;1-2/h5,7-8,11-16,23-24,26,32,36H,3-4,6,9-10,17-22,25H2,1-2H3,(H,37,40);1-2H3/t26-,32+;/m1./s1.

What are the key properties of 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide;ethane?

6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide;ethane has a molecular weight of 607.28 g/mol, XLogP of 7.13, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[2-[[(2S)-1-[ethyl-[(2S)-2-phenylbutyl]amino]-1-oxo-4-piperidin-1-ylbutan-2-yl]amino]ethyl]naphthalene-2-carboxamide;ethane is sourced from PubChem (CID 143853012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).