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

C30H38ClN5O5 — CID 89386352

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

methyl (11R,14S)-8-acetamido-11-[4-(chloroamino)butyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),19(23),20-hexaene-14-carboxylate (PubChem CID 89386352) has the molecular formula C30H38ClN5O5 and a molecular weight of 584.12 g/mol. Its IUPAC name is methyl (11R,14S)-8-acetamido-11-[4-(chloroamino)butyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),19(23),20-hexaene-14-carboxylate.

Molecular Properties

• Compound Name: methyl (11R,14S)-8-acetamido-11-[4-(chloroamino)butyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),19(23),20-hexaene-14-carboxylate
• PubChem CID: 89386352
• Molecular Formula: C30H38ClN5O5
• Molecular Weight: 584.12 g/mol
• Exact Mass: 583.26
• IUPAC Name: methyl (11R,14S)-8-acetamido-11-[4-(chloroamino)butyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),19(23),20-hexaene-14-carboxylate
• SMILES: COC(=O)[C@@H]1CCCCc2ccc3[nH]c4ccc(cc4c3c2)CC(NC(C)=O)C(=O)N[C@H](CCCCNCl)C(=O)N1
• InChI: InChI=1S/C30H38ClN5O5/c1-18(37)33-27-17-20-11-13-24-22(16-20)21-15-19(10-12-23(21)34-24)7-3-4-9-26(30(40)41-2)36-28(38)25(35-29(27)39)8-5-6-14-32-31/h10-13,15-16,25-27,32,34H,3-9,14,17H2,1-2H3,(H,33,37)(H,35,39)(H,36,38)/t25-,26+,27?/m1/s1
• InChIKey: CKCGDFUECUZFRL-JZGSEIKYSA-N
• XLogP: 3.15
• TPSA: 141.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.12
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (11R,14S)-8-acetamido-11-[4-(chloroamino)butyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),19(23),20-hexaene-14-carboxylate (CID 89386352) is methyl (11R,14S)-8-acetamido-11-[4-(chloroamino)butyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),19(23),20-hexaene-14-carboxylate.

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

The canonical SMILES for methyl (11R,14S)-8-acetamido-11-[4-(chloroamino)butyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),19(23),20-hexaene-14-carboxylate is COC(=O)[C@@H]1CCCCc2ccc3[nH]c4ccc(cc4c3c2)CC(NC(C)=O)C(=O)N[C@H](CCCCNCl)C(=O)N1.

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

The InChIKey is CKCGDFUECUZFRL-JZGSEIKYSA-N. The full InChI is InChI=1S/C30H38ClN5O5/c1-18(37)33-27-17-20-11-13-24-22(16-20)21-15-19(10-12-23(21)34-24)7-3-4-9-26(30(40)41-2)36-28(38)25(35-29(27)39)8-5-6-14-32-31/h10-13,15-16,25-27,32,34H,3-9,14,17H2,1-2H3,(H,33,37)(H,35,39)(H,36,38)/t25-,26+,27?/m1/s1.

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

methyl (11R,14S)-8-acetamido-11-[4-(chloroamino)butyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),19(23),20-hexaene-14-carboxylate has a molecular weight of 584.12 g/mol, XLogP of 3.15, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11R,14S)-8-acetamido-11-[4-(chloroamino)butyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),19(23),20-hexaene-14-carboxylate is sourced from PubChem (CID 89386352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).