methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate

C31H60N8O6 — CID 59809147

About methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate

methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate (PubChem CID 59809147) has the molecular formula C31H60N8O6 and a molecular weight of 640.87 g/mol. Its IUPAC name is methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate
• PubChem CID: 59809147
• Molecular Formula: C31H60N8O6
• Molecular Weight: 640.87 g/mol
• Exact Mass: 640.46
• IUPAC Name: methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate
• SMILES: CCCN(CC(=O)NCCCCCC(=O)NCCCCCC(=O)OC)C(=O)CCCCCNN[C@@H](CCCN=C(N)N)C(C)=O
• InChI: InChI=1S/C31H60N8O6/c1-4-23-39(29(43)17-9-6-13-22-37-38-26(25(2)40)15-14-21-36-31(32)33)24-28(42)35-20-11-5-8-16-27(41)34-19-12-7-10-18-30(44)45-3/h26,37-38H,4-24H2,1-3H3,(H,34,41)(H,35,42)(H4,32,33,36)/t26-/m0/s1
• InChIKey: JCTUYIIMOUFIRS-SANMLTNESA-N
• XLogP: 1.42
• TPSA: 210.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.87
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	6
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate?

The IUPAC name of methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate (CID 59809147) is methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate.

What is the SMILES notation for methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate?

The canonical SMILES for methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate is CCCN(CC(=O)NCCCCCC(=O)NCCCCCC(=O)OC)C(=O)CCCCCNN[C@@H](CCCN=C(N)N)C(C)=O.

What is the InChIKey of methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate?

The InChIKey is JCTUYIIMOUFIRS-SANMLTNESA-N. The full InChI is InChI=1S/C31H60N8O6/c1-4-23-39(29(43)17-9-6-13-22-37-38-26(25(2)40)15-14-21-36-31(32)33)24-28(42)35-20-11-5-8-16-27(41)34-19-12-7-10-18-30(44)45-3/h26,37-38H,4-24H2,1-3H3,(H,34,41)(H,35,42)(H4,32,33,36)/t26-/m0/s1.

What are the key properties of methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate?

methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate has a molecular weight of 640.87 g/mol, XLogP of 1.42, 29 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[6-[[2-[6-[2-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]hydrazinyl]hexanoyl-propylamino]acetyl]amino]hexanoylamino]hexanoate is sourced from PubChem (CID 59809147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).