N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide

C25H50N8O5 — CID 88964294

About N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide

N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide (PubChem CID 88964294) has the molecular formula C25H50N8O5 and a molecular weight of 542.73 g/mol. Its IUPAC name is N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide
• PubChem CID: 88964294
• Molecular Formula: C25H50N8O5
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.39
• IUPAC Name: N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide
• SMILES: CN[C@@H](CCCCNC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O)C(N)=O
• InChI: InChI=1S/C25H50N8O5/c1-17(32-37)24(3,4)29-15-19(16-30-25(5,6)18(2)33-38)31-22(35)13-10-12-21(34)28-14-9-8-11-20(27-7)23(26)36/h19-20,27,29-30,37-38H,8-16H2,1-7H3,(H2,26,36)(H,28,34)(H,31,35)/b32-17+,33-18+/t20-/m0/s1
• InChIKey: LDYHKVOTAPQGCY-XTMCUOALSA-N
• XLogP: 0.44
• TPSA: 202.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	8
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide?

The IUPAC name of N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide (CID 88964294) is N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide.

What is the SMILES notation for N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide?

The canonical SMILES for N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide is CN[C@@H](CCCCNC(=O)CCCC(=O)NC(CNC(C)(C)/C(C)=N/O)CNC(C)(C)/C(C)=N/O)C(N)=O.

What is the InChIKey of N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide?

The InChIKey is LDYHKVOTAPQGCY-XTMCUOALSA-N. The full InChI is InChI=1S/C25H50N8O5/c1-17(32-37)24(3,4)29-15-19(16-30-25(5,6)18(2)33-38)31-22(35)13-10-12-21(34)28-14-9-8-11-20(27-7)23(26)36/h19-20,27,29-30,37-38H,8-16H2,1-7H3,(H2,26,36)(H,28,34)(H,31,35)/b32-17+,33-18+/t20-/m0/s1.

What are the key properties of N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide?

N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide has a molecular weight of 542.73 g/mol, XLogP of 0.44, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide is sourced from PubChem (CID 88964294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).