methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-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;hydrochloride

C30H40ClN7O5 — CID 159961225

About methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-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;hydrochloride

methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-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;hydrochloride (PubChem CID 159961225) has the molecular formula C30H40ClN7O5 and a molecular weight of 614.15 g/mol. Its IUPAC name is methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-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;hydrochloride.

Molecular Properties

• Compound Name: methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-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;hydrochloride
• PubChem CID: 159961225
• Molecular Formula: C30H40ClN7O5
• Molecular Weight: 614.15 g/mol
• Exact Mass: 613.28
• IUPAC Name: methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-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;hydrochloride
• SMILES: COC(=O)[C@@H]1CCCCc2ccc3[nH]c4ccc(cc4c3c2)CC(NC(C)=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1.Cl
• InChI: InChI=1S/C30H39N7O5.ClH/c1-17(38)34-26-16-19-10-12-23-21(15-19)20-14-18(9-11-22(20)35-23)6-3-4-7-25(29(41)42-2)37-27(39)24(36-28(26)40)8-5-13-33-30(31)32;/h9-12,14-15,24-26,35H,3-8,13,16H2,1-2H3,(H,34,38)(H,36,40)(H,37,39)(H4,31,32,33);1H/t24-,25+,26?;/m1./s1
• InChIKey: MDBKOGOWYHTZMS-CZHIJKSBSA-N
• XLogP: 1.71
• TPSA: 193.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.15
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-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;hydrochloride?

The IUPAC name of methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-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;hydrochloride (CID 159961225) is methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-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;hydrochloride.

What is the SMILES notation for methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-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;hydrochloride?

The canonical SMILES for methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-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;hydrochloride is COC(=O)[C@@H]1CCCCc2ccc3[nH]c4ccc(cc4c3c2)CC(NC(C)=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1.Cl.

What is the InChIKey of methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-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;hydrochloride?

The InChIKey is MDBKOGOWYHTZMS-CZHIJKSBSA-N. The full InChI is InChI=1S/C30H39N7O5.ClH/c1-17(38)34-26-16-19-10-12-23-21(15-19)20-14-18(9-11-22(20)35-23)6-3-4-7-25(29(41)42-2)37-27(39)24(36-28(26)40)8-5-13-33-30(31)32;/h9-12,14-15,24-26,35H,3-8,13,16H2,1-2H3,(H,34,38)(H,36,40)(H,37,39)(H4,31,32,33);1H/t24-,25+,26?;/m1./s1.

What are the key properties of methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-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;hydrochloride?

methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-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;hydrochloride has a molecular weight of 614.15 g/mol, XLogP of 1.71, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11R,14S)-8-acetamido-11-[3-(diaminomethylideneamino)propyl]-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;hydrochloride is sourced from PubChem (CID 159961225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).