5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide

C36H45N9O5 — CID 58572133

About 5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide

5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide (PubChem CID 58572133) has the molecular formula C36H45N9O5 and a molecular weight of 683.81 g/mol. Its IUPAC name is 5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide.

Molecular Properties

• Compound Name: 5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide
• PubChem CID: 58572133
• Molecular Formula: C36H45N9O5
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.35
• IUPAC Name: 5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide
• SMILES: CC(=O)NC(Cc1cnc[nH]1)C(=O)CC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)CC(Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C36H45N9O5/c1-22(46)44-31(18-27-20-40-21-43-27)33(48)17-25(14-23-8-3-2-4-9-23)35(50)45-30(12-7-13-41-36(38)39)32(47)16-24(34(37)49)15-26-19-42-29-11-6-5-10-28(26)29/h2-6,8-11,19-21,24-25,30-31,42H,7,12-18H2,1H3,(H2,37,49)(H,40,43)(H,44,46)(H,45,50)(H4,38,39,41)
• InChIKey: ZUCYDKBNJUFIGC-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 244.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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 5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide?

The IUPAC name of 5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide (CID 58572133) is 5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide.

What is the SMILES notation for 5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide?

The canonical SMILES for 5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide is CC(=O)NC(Cc1cnc[nH]1)C(=O)CC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)CC(Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of 5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide?

The InChIKey is ZUCYDKBNJUFIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N9O5/c1-22(46)44-31(18-27-20-40-21-43-27)33(48)17-25(14-23-8-3-2-4-9-23)35(50)45-30(12-7-13-41-36(38)39)32(47)16-24(34(37)49)15-26-19-42-29-11-6-5-10-28(26)29/h2-6,8-11,19-21,24-25,30-31,42H,7,12-18H2,1H3,(H2,37,49)(H,40,43)(H,44,46)(H,45,50)(H4,38,39,41).

What are the key properties of 5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide?

5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide has a molecular weight of 683.81 g/mol, XLogP of 1.60, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-acetamido-2-benzyl-6-(1H-imidazol-5-yl)-4-oxohexanoyl]amino]-8-(diaminomethylideneamino)-2-(1H-indol-3-ylmethyl)-4-oxooctanamide is sourced from PubChem (CID 58572133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).