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

C25H49N7O5 — CID 123869068

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

N-[(5S)-6-amino-5-methyl-6-oxohexyl]-N'-[1,3-bis[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide (PubChem CID 123869068) has the molecular formula C25H49N7O5 and a molecular weight of 527.71 g/mol. Its IUPAC name is N-[(5S)-6-amino-5-methyl-6-oxohexyl]-N'-[1,3-bis[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: N-[(5S)-6-amino-5-methyl-6-oxohexyl]-N'-[1,3-bis[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide
• PubChem CID: 123869068
• Molecular Formula: C25H49N7O5
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.38
• IUPAC Name: N-[(5S)-6-amino-5-methyl-6-oxohexyl]-N'-[1,3-bis[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide
• SMILES: C/C(=N/O)C(C)(C)NCC(CNC(C)(C)/C(C)=N\O)NC(=O)CCCC(=O)NCCCC[C@H](C)C(N)=O
• InChI: InChI=1S/C25H49N7O5/c1-17(23(26)35)11-8-9-14-27-21(33)12-10-13-22(34)30-20(15-28-24(4,5)18(2)31-36)16-29-25(6,7)19(3)32-37/h17,20,28-29,36-37H,8-16H2,1-7H3,(H2,26,35)(H,27,33)(H,30,34)/b31-18-,32-19-/t17-/m0/s1
• InChIKey: IIGYLLPOVOHLGQ-SCANBEDGSA-N
• XLogP: 1.49
• TPSA: 190.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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-methyl-6-oxohexyl]-N'-[1,3-bis[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide?

The IUPAC name of N-[(5S)-6-amino-5-methyl-6-oxohexyl]-N'-[1,3-bis[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide (CID 123869068) is N-[(5S)-6-amino-5-methyl-6-oxohexyl]-N'-[1,3-bis[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide.

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

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

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

The InChIKey is IIGYLLPOVOHLGQ-SCANBEDGSA-N. The full InChI is InChI=1S/C25H49N7O5/c1-17(23(26)35)11-8-9-14-27-21(33)12-10-13-22(34)30-20(15-28-24(4,5)18(2)31-36)16-29-25(6,7)19(3)32-37/h17,20,28-29,36-37H,8-16H2,1-7H3,(H2,26,35)(H,27,33)(H,30,34)/b31-18-,32-19-/t17-/m0/s1.

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

N-[(5S)-6-amino-5-methyl-6-oxohexyl]-N'-[1,3-bis[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide has a molecular weight of 527.71 g/mol, XLogP of 1.49, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-6-amino-5-methyl-6-oxohexyl]-N'-[1,3-bis[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide is sourced from PubChem (CID 123869068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).