3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C43H44N6O3 — CID 59361274

About 3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 59361274) has the molecular formula C43H44N6O3 and a molecular weight of 692.86 g/mol. Its IUPAC name is 3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 59361274
• Molecular Formula: C43H44N6O3
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.35
• IUPAC Name: 3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: CC[C@H](NC[C@@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccccc2C#N)c1)C(=O)NCc1ccc(N)cc1
• InChI: InChI=1S/C43H44N6O3/c1-3-40(43(52)47-27-31-18-20-37(45)21-19-31)46-28-38(22-30-12-6-4-7-13-30)49-42(51)36-24-34(39-17-11-10-16-33(39)26-44)23-35(25-36)41(50)48-29(2)32-14-8-5-9-15-32/h4-21,23-25,29,38,40,46H,3,22,27-28,45H2,1-2H3,(H,47,52)(H,48,50)(H,49,51)/t29-,38-,40+/m1/s1
• InChIKey: SUHDTEUEKXFXNL-WJUVWVIYSA-N
• XLogP: 6.32
• TPSA: 149.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 59361274) is 3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CC[C@H](NC[C@@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccccc2C#N)c1)C(=O)NCc1ccc(N)cc1.

What is the InChIKey of 3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is SUHDTEUEKXFXNL-WJUVWVIYSA-N. The full InChI is InChI=1S/C43H44N6O3/c1-3-40(43(52)47-27-31-18-20-37(45)21-19-31)46-28-38(22-30-12-6-4-7-13-30)49-42(51)36-24-34(39-17-11-10-16-33(39)26-44)23-35(25-36)41(50)48-29(2)32-14-8-5-9-15-32/h4-21,23-25,29,38,40,46H,3,22,27-28,45H2,1-2H3,(H,47,52)(H,48,50)(H,49,51)/t29-,38-,40+/m1/s1.

What are the key properties of 3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 692.86 g/mol, XLogP of 6.32, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59361274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).