(2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide

C23H44N8O5 — CID 10217937

About (2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide

(2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide (PubChem CID 10217937) has the molecular formula C23H44N8O5 and a molecular weight of 512.66 g/mol. Its IUPAC name is (2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide
• PubChem CID: 10217937
• Molecular Formula: C23H44N8O5
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.34
• IUPAC Name: (2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide
• SMILES: CCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC
• InChI: InChI=1S/C23H44N8O5/c1-5-10-17(29-16(4)33)21(35)31-19(11-7-8-13-27-15(3)32)22(36)30-18(20(34)26-6-2)12-9-14-28-23(24)25/h17-19H,5-14H2,1-4H3,(H,26,34)(H,27,32)(H,29,33)(H,30,36)(H,31,35)(H4,24,25,28)/t17-,18-,19-/m0/s1
• InChIKey: KIXCYAQPOJOPKZ-FHWLQOOXSA-N
• XLogP: -1.24
• TPSA: 209.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide?

The IUPAC name of (2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide (CID 10217937) is (2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide.

What is the SMILES notation for (2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide?

The canonical SMILES for (2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide is CCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC.

What is the InChIKey of (2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide?

The InChIKey is KIXCYAQPOJOPKZ-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H44N8O5/c1-5-10-17(29-16(4)33)21(35)31-19(11-7-8-13-27-15(3)32)22(36)30-18(20(34)26-6-2)12-9-14-28-23(24)25/h17-19H,5-14H2,1-4H3,(H,26,34)(H,27,32)(H,29,33)(H,30,36)(H,31,35)(H4,24,25,28)/t17-,18-,19-/m0/s1.

What are the key properties of (2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide?

(2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide has a molecular weight of 512.66 g/mol, XLogP of -1.24, 18 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 10217937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).