methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate

C31H39N5O5 — CID 58780223

About methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate

methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate (PubChem CID 58780223) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate.

Molecular Properties

• Compound Name: methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate
• PubChem CID: 58780223
• Molecular Formula: C31H39N5O5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.30
• IUPAC Name: methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate
• SMILES: COC(=O)[C@@H]1C/C=C/Cc2ccc3c(c2)c2cc(ccc2n3C)CC(NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N1
• InChI: InChI=1S/C31H39N5O5/c1-19(37)33-26-18-21-12-14-28-23(17-21)22-16-20(11-13-27(22)36(28)2)8-4-5-10-25(31(40)41-3)35-29(38)24(34-30(26)39)9-6-7-15-32/h4-5,11-14,16-17,24-26H,6-10,15,18,32H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/b5-4+/t24-,25-,26?/m0/s1
• InChIKey: HZIQMYQNZKMUQZ-VZCSONOSSA-N
• XLogP: 2.15
• TPSA: 144.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate?

The IUPAC name of methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate (CID 58780223) is methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate.

What is the SMILES notation for methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate?

The canonical SMILES for methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate is COC(=O)[C@@H]1C/C=C/Cc2ccc3c(c2)c2cc(ccc2n3C)CC(NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N1.

What is the InChIKey of methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate?

The InChIKey is HZIQMYQNZKMUQZ-VZCSONOSSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-19(37)33-26-18-21-12-14-28-23(17-21)22-16-20(11-13-27(22)36(28)2)8-4-5-10-25(31(40)41-3)35-29(38)24(34-30(26)39)9-6-7-15-32/h4-5,11-14,16-17,24-26H,6-10,15,18,32H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/b5-4+/t24-,25-,26?/m0/s1.

What are the key properties of methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate?

methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate has a molecular weight of 561.68 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11S,14S,16E)-8-acetamido-11-(4-aminobutyl)-24-methyl-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate is sourced from PubChem (CID 58780223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).