(2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

C45H67N13O8 — CID 11205294

About (2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

(2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide (PubChem CID 11205294) has the molecular formula C45H67N13O8 and a molecular weight of 918.11 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
• PubChem CID: 11205294
• Molecular Formula: C45H67N13O8
• Molecular Weight: 918.11 g/mol
• Exact Mass: 917.52
• IUPAC Name: (2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
• InChI: InChI=1S/C45H67N13O8/c1-3-4-16-35(54-30(2)59)42(64)53-27-41(63)57(22-11-10-20-46)29-40(62)55-37(24-31-13-6-5-7-14-31)43(65)56-36(18-12-21-50-45(48)49)44(66)58(28-39(61)52-26-38(47)60)23-19-32-25-51-34-17-9-8-15-33(32)34/h5-9,13-15,17,25,35-37,51H,3-4,10-12,16,18-24,26-29,46H2,1-2H3,(H2,47,60)(H,52,61)(H,53,64)(H,54,59)(H,55,62)(H,56,65)(H4,48,49,50)/t35-,36-,37+/m0/s1
• InChIKey: FGHKAHDPGKBKHK-AGSXMJPOSA-N
• XLogP: -1.22
• TPSA: 335.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.11
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	10
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 (2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

The IUPAC name of (2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide (CID 11205294) is (2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

The canonical SMILES for (2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide is CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O.

What is the InChIKey of (2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

The InChIKey is FGHKAHDPGKBKHK-AGSXMJPOSA-N. The full InChI is InChI=1S/C45H67N13O8/c1-3-4-16-35(54-30(2)59)42(64)53-27-41(63)57(22-11-10-20-46)29-40(62)55-37(24-31-13-6-5-7-14-31)43(65)56-36(18-12-21-50-45(48)49)44(66)58(28-39(61)52-26-38(47)60)23-19-32-25-51-34-17-9-8-15-33(32)34/h5-9,13-15,17,25,35-37,51H,3-4,10-12,16,18-24,26-29,46H2,1-2H3,(H2,47,60)(H,52,61)(H,53,64)(H,54,59)(H,55,62)(H,56,65)(H4,48,49,50)/t35-,36-,37+/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide?

(2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide has a molecular weight of 918.11 g/mol, XLogP of -1.22, 30 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[2-[4-aminobutyl-[2-[[(2R)-1-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 11205294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).