N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide

C34H59N5O5S2 — CID 160690199

About N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide

N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide (PubChem CID 160690199) has the molecular formula C34H59N5O5S2 and a molecular weight of 682.01 g/mol. Its IUPAC name is N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide
• PubChem CID: 160690199
• Molecular Formula: C34H59N5O5S2
• Molecular Weight: 682.01 g/mol
• Exact Mass: 681.40
• IUPAC Name: N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide
• SMILES: C=CC(=O)CCCCCC(=O)NCCSSCCCC(=O)CCN(CCCN(CCCC(=O)C=C)CCN(C)C)CNC(=O)C=C
• InChI: InChI=1S/C34H59N5O5S2/c1-6-30(40)15-10-9-11-18-34(44)35-20-28-46-45-27-13-17-32(42)19-24-39(29-36-33(43)8-3)23-14-22-38(26-25-37(4)5)21-12-16-31(41)7-2/h6-8H,1-3,9-29H2,4-5H3,(H,35,44)(H,36,43)
• InChIKey: ABNMIPNYHNHWQP-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.01
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide?

The IUPAC name of N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide (CID 160690199) is N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide.

What is the SMILES notation for N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide?

The canonical SMILES for N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide is C=CC(=O)CCCCCC(=O)NCCSSCCCC(=O)CCN(CCCN(CCCC(=O)C=C)CCN(C)C)CNC(=O)C=C.

What is the InChIKey of N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide?

The InChIKey is ABNMIPNYHNHWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N5O5S2/c1-6-30(40)15-10-9-11-18-34(44)35-20-28-46-45-27-13-17-32(42)19-24-39(29-36-33(43)8-3)23-14-22-38(26-25-37(4)5)21-12-16-31(41)7-2/h6-8H,1-3,9-29H2,4-5H3,(H,35,44)(H,36,43).

What are the key properties of N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide?

N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide has a molecular weight of 682.01 g/mol, XLogP of 4.28, 33 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[3-[2-(dimethylamino)ethyl-(4-oxohex-5-enyl)amino]propyl-[(prop-2-enoylamino)methyl]amino]-4-oxohexyl]disulfanyl]ethyl]-7-oxonon-8-enamide is sourced from PubChem (CID 160690199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).