N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C30H37ClN4O7S — CID 59583683

About N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 59583683) has the molecular formula C30H37ClN4O7S and a molecular weight of 633.17 g/mol. Its IUPAC name is N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 59583683
• Molecular Formula: C30H37ClN4O7S
• Molecular Weight: 633.17 g/mol
• Exact Mass: 632.21
• IUPAC Name: N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: C/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)NCCCCCCNC(=O)CCCCC1C2NC(=O)NC2CS1(=O)=O
• InChI: InChI=1S/C30H37ClN4O7S/c1-18(16-21-25(31)28(38)20-11-5-4-10-19(20)27(21)37)29(39)33-15-9-3-2-8-14-32-24(36)13-7-6-12-23-26-22(17-43(23,41)42)34-30(40)35-26/h4-5,10-11,16,22-23,26H,2-3,6-9,12-15,17H2,1H3,(H,32,36)(H,33,39)(H2,34,35,40)/b18-16+
• InChIKey: TWXMITZLUSCCIE-FBMGVBCBSA-N
• XLogP: 2.70
• TPSA: 167.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.17
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 59583683) is N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is C/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)NCCCCCCNC(=O)CCCCC1C2NC(=O)NC2CS1(=O)=O.

What is the InChIKey of N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is TWXMITZLUSCCIE-FBMGVBCBSA-N. The full InChI is InChI=1S/C30H37ClN4O7S/c1-18(16-21-25(31)28(38)20-11-5-4-10-19(20)27(21)37)29(39)33-15-9-3-2-8-14-32-24(36)13-7-6-12-23-26-22(17-43(23,41)42)34-30(40)35-26/h4-5,10-11,16,22-23,26H,2-3,6-9,12-15,17H2,1H3,(H,32,36)(H,33,39)(H2,34,35,40)/b18-16+.

What are the key properties of N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 633.17 g/mol, XLogP of 2.70, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(E)-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-methylprop-2-enoyl]amino]hexyl]-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 59583683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).