2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

C46H69N13O8 — CID 75985666

About 2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide (PubChem CID 75985666) has the molecular formula C46H69N13O8 and a molecular weight of 932.14 g/mol. Its IUPAC name is 2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
• PubChem CID: 75985666
• Molecular Formula: C46H69N13O8
• Molecular Weight: 932.14 g/mol
• Exact Mass: 931.54
• IUPAC Name: 2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
• SMILES: CCCCC(NC(C)=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C46H69N13O8/c1-5-6-18-34(55-29(4)60)42(64)53-27(2)40(62)56-35(20-12-13-22-47)44(66)59-38(24-30-15-8-7-9-16-30)45(67)57-36(21-14-23-51-46(49)50)43(65)54-28(3)41(63)58-37(39(48)61)25-31-26-52-33-19-11-10-17-32(31)33/h7-11,15-17,19,26-28,34-38,52H,5-6,12-14,18,20-25,47H2,1-4H3,(H2,48,61)(H,53,64)(H,54,65)(H,55,60)(H,56,62)(H,57,67)(H,58,63)(H,59,66)(H4,49,50,51)
• InChIKey: ZINSMQARRLEZAE-UHFFFAOYSA-N
• XLogP: -0.74
• TPSA: 353.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.14
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

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 2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

The IUPAC name of 2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide (CID 75985666) is 2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide.

What is the SMILES notation for 2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

The canonical SMILES for 2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide is CCCCC(NC(C)=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of 2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

The InChIKey is ZINSMQARRLEZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H69N13O8/c1-5-6-18-34(55-29(4)60)42(64)53-27(2)40(62)56-35(20-12-13-22-47)44(66)59-38(24-30-15-8-7-9-16-30)45(67)57-36(21-14-23-51-46(49)50)43(65)54-28(3)41(63)58-37(39(48)61)25-31-26-52-33-19-11-10-17-32(31)33/h7-11,15-17,19,26-28,34-38,52H,5-6,12-14,18,20-25,47H2,1-4H3,(H2,48,61)(H,53,64)(H,54,65)(H,55,60)(H,56,62)(H,57,67)(H,58,63)(H,59,66)(H4,49,50,51).

What are the key properties of 2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide has a molecular weight of 932.14 g/mol, XLogP of -0.74, 29 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide is sourced from PubChem (CID 75985666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).