3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide

C39H46N6O4 — CID 57046031

About 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide

3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide (PubChem CID 57046031) has the molecular formula C39H46N6O4 and a molecular weight of 662.84 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide
• PubChem CID: 57046031
• Molecular Formula: C39H46N6O4
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.36
• IUPAC Name: 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide
• SMILES: CN(C(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cccc(CN)c1)C(Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C39H46N6O4/c1-45(35(25-27-11-4-2-5-12-27)38(48)43-33(36(42)46)17-8-9-22-40)39(49)34(44-37(47)32-16-10-13-29(23-32)26-41)24-28-18-20-31(21-19-28)30-14-6-3-7-15-30/h2-7,10-16,18-21,23,33-35H,8-9,17,22,24-26,40-41H2,1H3,(H2,42,46)(H,43,48)(H,44,47)/t33-,34?,35?/m0/s1
• InChIKey: GHCJWTNVRAJIGB-APULKCGVSA-N
• XLogP: 3.32
• TPSA: 173.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	5
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 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide?

The IUPAC name of 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide (CID 57046031) is 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide.

What is the SMILES notation for 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide?

The canonical SMILES for 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide is CN(C(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cccc(CN)c1)C(Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide?

The InChIKey is GHCJWTNVRAJIGB-APULKCGVSA-N. The full InChI is InChI=1S/C39H46N6O4/c1-45(35(25-27-11-4-2-5-12-27)38(48)43-33(36(42)46)17-8-9-22-40)39(49)34(44-37(47)32-16-10-13-29(23-32)26-41)24-28-18-20-31(21-19-28)30-14-6-3-7-15-30/h2-7,10-16,18-21,23,33-35H,8-9,17,22,24-26,40-41H2,1H3,(H2,42,46)(H,43,48)(H,44,47)/t33-,34?,35?/m0/s1.

What are the key properties of 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide?

3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide has a molecular weight of 662.84 g/mol, XLogP of 3.32, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide is sourced from PubChem (CID 57046031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).