3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

C29H33N5O4 — CID 22905036

About 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid

3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 22905036) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
• PubChem CID: 22905036
• Molecular Formula: C29H33N5O4
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.25
• IUPAC Name: 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
• SMILES: NC(N)=NCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1cccc2ccccc12
• InChI: InChI=1S/C29H33N5O4/c30-29(31)32-15-5-1-2-7-20-12-13-25-24(17-20)28(38)33(16-14-27(36)37)19-26(35)34(25)18-22-10-6-9-21-8-3-4-11-23(21)22/h3-4,6,8-13,17H,1-2,5,7,14-16,18-19H2,(H,36,37)(H4,30,31,32)
• InChIKey: HGSJPNBTYSBPGX-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 142.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The IUPAC name of 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid (CID 22905036) is 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid.

What is the SMILES notation for 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The canonical SMILES for 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is NC(N)=NCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1cccc2ccccc12.

What is the InChIKey of 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

The InChIKey is HGSJPNBTYSBPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c30-29(31)32-15-5-1-2-7-20-12-13-25-24(17-20)28(38)33(16-14-27(36)37)19-26(35)34(25)18-22-10-6-9-21-8-3-4-11-23(21)22/h3-4,6,8-13,17H,1-2,5,7,14-16,18-19H2,(H,36,37)(H4,30,31,32).

What are the key properties of 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid?

3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 515.61 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-(diaminomethylideneamino)pentyl]-1-(naphthalen-1-ylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 22905036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).