benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate

C23H36N8O5 — CID 24798888

About benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate

benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate (PubChem CID 24798888) has the molecular formula C23H36N8O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate.

Molecular Properties

• Compound Name: benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate
• PubChem CID: 24798888
• Molecular Formula: C23H36N8O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.28
• IUPAC Name: benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate
• SMILES: NC(=O)CN1CCCNC(=O)NCCCN(C(=O)OCc2ccccc2)[C@@H](CCCN=C(N)N)C1=O
• InChI: InChI=1S/C23H36N8O5/c24-19(32)15-30-13-5-11-28-22(34)29-12-6-14-31(18(20(30)33)9-4-10-27-21(25)26)23(35)36-16-17-7-2-1-3-8-17/h1-3,7-8,18H,4-6,9-16H2,(H2,24,32)(H4,25,26,27)(H2,28,29,34)/t18-/m0/s1
• InChIKey: OUXKYFVCDPRGCN-SFHVURJKSA-N
• XLogP: -0.55
• TPSA: 198.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	-0.55
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate?

The IUPAC name of benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate (CID 24798888) is benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate.

What is the SMILES notation for benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate?

The canonical SMILES for benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate is NC(=O)CN1CCCNC(=O)NCCCN(C(=O)OCc2ccccc2)[C@@H](CCCN=C(N)N)C1=O.

What is the InChIKey of benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate?

The InChIKey is OUXKYFVCDPRGCN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H36N8O5/c24-19(32)15-30-13-5-11-28-22(34)29-12-6-14-31(18(20(30)33)9-4-10-27-21(25)26)23(35)36-16-17-7-2-1-3-8-17/h1-3,7-8,18H,4-6,9-16H2,(H2,24,32)(H4,25,26,27)(H2,28,29,34)/t18-/m0/s1.

What are the key properties of benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate?

benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate has a molecular weight of 504.59 g/mol, XLogP of -0.55, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (8S)-10-(2-amino-2-oxoethyl)-8-[3-(diaminomethylideneamino)propyl]-2,9-dioxo-1,3,7,10-tetrazacyclotridecane-7-carboxylate is sourced from PubChem (CID 24798888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).