acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide

C24H38N8O7 — CID 67651678

About acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide

acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide (PubChem CID 67651678) has the molecular formula C24H38N8O7 and a molecular weight of 550.62 g/mol. Its IUPAC name is acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide.

Molecular Properties

• Compound Name: acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
• PubChem CID: 67651678
• Molecular Formula: C24H38N8O7
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.29
• IUPAC Name: acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
• SMILES: CC(=O)O.NCC(=O)NCC(=O)N(C1CCCCC1)[C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H34N8O5.C2H4O2/c23-13-19(31)27-14-20(32)29(16-5-2-1-3-6-16)18(7-4-12-26-22(24)25)21(33)28-15-8-10-17(11-9-15)30(34)35;1-2(3)4/h8-11,16,18H,1-7,12-14,23H2,(H,27,31)(H,28,33)(H4,24,25,26);1H3,(H,3,4)/t18-;/m0./s1
• InChIKey: ZEXCRDSFCUWASL-FERBBOLQSA-N
• XLogP: 0.28
• TPSA: 249.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?

The IUPAC name of acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide (CID 67651678) is acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide.

What is the SMILES notation for acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?

The canonical SMILES for acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide is CC(=O)O.NCC(=O)NCC(=O)N(C1CCCCC1)[C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?

The InChIKey is ZEXCRDSFCUWASL-FERBBOLQSA-N. The full InChI is InChI=1S/C22H34N8O5.C2H4O2/c23-13-19(31)27-14-20(32)29(16-5-2-1-3-6-16)18(7-4-12-26-22(24)25)21(33)28-15-8-10-17(11-9-15)30(34)35;1-2(3)4/h8-11,16,18H,1-7,12-14,23H2,(H,27,31)(H,28,33)(H4,24,25,26);1H3,(H,3,4)/t18-;/m0./s1.

What are the key properties of acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide?

acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide has a molecular weight of 550.62 g/mol, XLogP of 0.28, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]-cyclohexylamino]-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide is sourced from PubChem (CID 67651678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).