N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide

C29H54N6O6 — CID 118013521

About N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide

N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide (PubChem CID 118013521) has the molecular formula C29H54N6O6 and a molecular weight of 582.79 g/mol. Its IUPAC name is N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide.

Molecular Properties

• Compound Name: N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide
• PubChem CID: 118013521
• Molecular Formula: C29H54N6O6
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.41
• IUPAC Name: N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide
• SMILES: CNC(=O)CCCCC(=O)NCCCC[C@H](NC(=O)CCCCC(=O)NC)C(=O)NCCCCCC(=O)NC(C)C
• InChI: InChI=1S/C29H54N6O6/c1-22(2)34-27(39)18-6-5-12-21-33-29(41)23(35-28(40)19-10-8-16-25(37)31-4)14-11-13-20-32-26(38)17-9-7-15-24(36)30-3/h22-23H,5-21H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,41)(H,34,39)(H,35,40)/t23-/m0/s1
• InChIKey: XUYFJOKSQQKQPH-QHCPKHFHSA-N
• XLogP: 1.57
• TPSA: 174.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide?

The IUPAC name of N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide (CID 118013521) is N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide.

What is the SMILES notation for N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide?

The canonical SMILES for N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide is CNC(=O)CCCCC(=O)NCCCC[C@H](NC(=O)CCCCC(=O)NC)C(=O)NCCCCCC(=O)NC(C)C.

What is the InChIKey of N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide?

The InChIKey is XUYFJOKSQQKQPH-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H54N6O6/c1-22(2)34-27(39)18-6-5-12-21-33-29(41)23(35-28(40)19-10-8-16-25(37)31-4)14-11-13-20-32-26(38)17-9-7-15-24(36)30-3/h22-23H,5-21H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,41)(H,34,39)(H,35,40)/t23-/m0/s1.

What are the key properties of N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide?

N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide has a molecular weight of 582.79 g/mol, XLogP of 1.57, 24 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N'-[(5S)-5-[[6-(methylamino)-6-oxohexanoyl]amino]-6-oxo-6-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]hexyl]hexanediamide is sourced from PubChem (CID 118013521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).