2-acetamido-N-[1-[[5-amino-1-[[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]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide

C45H67N13O8 — CID 75985667

About 2-acetamido-N-[1-[[5-amino-1-[[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]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide

2-acetamido-N-[1-[[5-amino-1-[[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]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide (PubChem CID 75985667) has the molecular formula C45H67N13O8 and a molecular weight of 918.11 g/mol. Its IUPAC name is 2-acetamido-N-[1-[[5-amino-1-[[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]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[1-[[5-amino-1-[[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]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
• PubChem CID: 75985667
• Molecular Formula: C45H67N13O8
• Molecular Weight: 918.11 g/mol
• Exact Mass: 917.52
• IUPAC Name: 2-acetamido-N-[1-[[5-amino-1-[[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]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
• SMILES: CCCCC(NC(C)=O)C(=O)NC(C)C(=O)NC(CCCN)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/C45H67N13O8/c1-5-6-17-33(54-28(4)59)41(63)52-26(2)39(61)55-34(19-12-21-46)43(65)58-37(23-29-14-8-7-9-15-29)44(66)56-35(20-13-22-50-45(48)49)42(64)53-27(3)40(62)57-36(38(47)60)24-30-25-51-32-18-11-10-16-31(30)32/h7-11,14-16,18,25-27,33-37,51H,5-6,12-13,17,19-24,46H2,1-4H3,(H2,47,60)(H,52,63)(H,53,64)(H,54,59)(H,55,61)(H,56,66)(H,57,62)(H,58,65)(H4,48,49,50)
• InChIKey: SIPXRXPTVDFHGC-UHFFFAOYSA-N
• XLogP: -1.13
• TPSA: 353.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.11
LogP ≤ 5	-1.13
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-acetamido-N-[1-[[5-amino-1-[[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]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

The IUPAC name of 2-acetamido-N-[1-[[5-amino-1-[[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]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide (CID 75985667) is 2-acetamido-N-[1-[[5-amino-1-[[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]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide.

What is the SMILES notation for 2-acetamido-N-[1-[[5-amino-1-[[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]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

The canonical SMILES for 2-acetamido-N-[1-[[5-amino-1-[[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]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide is CCCCC(NC(C)=O)C(=O)NC(C)C(=O)NC(CCCN)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-acetamido-N-[1-[[5-amino-1-[[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]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

The InChIKey is SIPXRXPTVDFHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H67N13O8/c1-5-6-17-33(54-28(4)59)41(63)52-26(2)39(61)55-34(19-12-21-46)43(65)58-37(23-29-14-8-7-9-15-29)44(66)56-35(20-13-22-50-45(48)49)42(64)53-27(3)40(62)57-36(38(47)60)24-30-25-51-32-18-11-10-16-31(30)32/h7-11,14-16,18,25-27,33-37,51H,5-6,12-13,17,19-24,46H2,1-4H3,(H2,47,60)(H,52,63)(H,53,64)(H,54,59)(H,55,61)(H,56,66)(H,57,62)(H,58,65)(H4,48,49,50).

What are the key properties of 2-acetamido-N-[1-[[5-amino-1-[[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]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide?

2-acetamido-N-[1-[[5-amino-1-[[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]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide has a molecular weight of 918.11 g/mol, XLogP of -1.13, 28 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[1-[[5-amino-1-[[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]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 75985667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).