2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

C35H40ClN5O2 — CID 146342077

About 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (PubChem CID 146342077) has the molecular formula C35H40ClN5O2 and a molecular weight of 598.19 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
• PubChem CID: 146342077
• Molecular Formula: C35H40ClN5O2
• Molecular Weight: 598.19 g/mol
• Exact Mass: 597.29
• IUPAC Name: 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
• SMILES: CNCCNCC[C@@H](Cc1ccc(C#N)cc1)NC(=O)c1cc(-c2ccc(CN[C@H](C)c3ccc(C)cc3)o2)ccc1Cl
• InChI: InChI=1S/C35H40ClN5O2/c1-24-4-10-28(11-5-24)25(2)40-23-31-13-15-34(43-31)29-12-14-33(36)32(21-29)35(42)41-30(16-17-39-19-18-38-3)20-26-6-8-27(22-37)9-7-26/h4-15,21,25,30,38-40H,16-20,23H2,1-3H3,(H,41,42)/t25-,30+/m1/s1
• InChIKey: FAYOKMGPEFMKFS-RNAHPLFWSA-N
• XLogP: 6.17
• TPSA: 102.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.19
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (CID 146342077) is 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is CNCCNCC[C@@H](Cc1ccc(C#N)cc1)NC(=O)c1cc(-c2ccc(CN[C@H](C)c3ccc(C)cc3)o2)ccc1Cl.

What is the InChIKey of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

The InChIKey is FAYOKMGPEFMKFS-RNAHPLFWSA-N. The full InChI is InChI=1S/C35H40ClN5O2/c1-24-4-10-28(11-5-24)25(2)40-23-31-13-15-34(43-31)29-12-14-33(36)32(21-29)35(42)41-30(16-17-39-19-18-38-3)20-26-6-8-27(22-37)9-7-26/h4-15,21,25,30,38-40H,16-20,23H2,1-3H3,(H,41,42)/t25-,30+/m1/s1.

What are the key properties of 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide has a molecular weight of 598.19 g/mol, XLogP of 6.17, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 146342077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).