cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate

C39H52N8O9S — CID 177437880

About cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate

cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate (PubChem CID 177437880) has the molecular formula C39H52N8O9S and a molecular weight of 808.96 g/mol. Its IUPAC name is cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate.

Molecular Properties

• Compound Name: cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate
• PubChem CID: 177437880
• Molecular Formula: C39H52N8O9S
• Molecular Weight: 808.96 g/mol
• Exact Mass: 808.36
• IUPAC Name: cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate
• SMILES: Cc1ccc(S(=O)(=O)N/C(N)=N/CCCC2NC(=O)C/C=C/CNC(=O)C(Cc3ccccc3)NC(=O)[C@H](CC(=O)OC3CCCCC3)NC(=O)CNC2=O)cc1
• InChI: InChI=1S/C39H52N8O9S/c1-26-17-19-29(20-18-26)57(54,55)47-39(40)42-22-10-15-30-36(51)43-25-34(49)45-32(24-35(50)56-28-13-6-3-7-14-28)38(53)46-31(23-27-11-4-2-5-12-27)37(52)41-21-9-8-16-33(48)44-30/h2,4-5,8-9,11-12,17-20,28,30-32H,3,6-7,10,13-16,21-25H2,1H3,(H,41,52)(H,43,51)(H,44,48)(H,45,49)(H,46,53)(H3,40,42,47)/b9-8+/t30?,31?,32-/m0/s1
• InChIKey: QRMYSOYCELUWEA-FSRSMZDDSA-N
• XLogP: 0.52
• TPSA: 256.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.96
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate?

The IUPAC name of cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate (CID 177437880) is cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate.

What is the SMILES notation for cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate?

The canonical SMILES for cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate is Cc1ccc(S(=O)(=O)N/C(N)=N/CCCC2NC(=O)C/C=C/CNC(=O)C(Cc3ccccc3)NC(=O)[C@H](CC(=O)OC3CCCCC3)NC(=O)CNC2=O)cc1.

What is the InChIKey of cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate?

The InChIKey is QRMYSOYCELUWEA-FSRSMZDDSA-N. The full InChI is InChI=1S/C39H52N8O9S/c1-26-17-19-29(20-18-26)57(54,55)47-39(40)42-22-10-15-30-36(51)43-25-34(49)45-32(24-35(50)56-28-13-6-3-7-14-28)38(53)46-31(23-27-11-4-2-5-12-27)37(52)41-21-9-8-16-33(48)44-30/h2,4-5,8-9,11-12,17-20,28,30-32H,3,6-7,10,13-16,21-25H2,1H3,(H,41,52)(H,43,51)(H,44,48)(H,45,49)(H,46,53)(H3,40,42,47)/b9-8+/t30?,31?,32-/m0/s1.

What are the key properties of cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate?

cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate has a molecular weight of 808.96 g/mol, XLogP of 0.52, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate is sourced from PubChem (CID 177437880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).