(2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide

C34H56N6O11 — CID 24945119

About (2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide

(2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide (PubChem CID 24945119) has the molecular formula C34H56N6O11 and a molecular weight of 724.85 g/mol. Its IUPAC name is (2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide
• PubChem CID: 24945119
• Molecular Formula: C34H56N6O11
• Molecular Weight: 724.85 g/mol
• Exact Mass: 724.40
• IUPAC Name: (2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide
• SMILES: CCCCCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](OC2OC(CN)C(O)C2O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(=O)N1C
• InChI: InChI=1S/C34H56N6O11/c1-4-5-6-7-8-9-10-11-12-13-16-36-30(46)20-14-17-38(2)23(31(47)39(20)3)28(51-33-27(45)24(42)21(19-35)49-33)29-25(43)26(44)32(50-29)40-18-15-22(41)37-34(40)48/h14-15,18,21,23-29,32-33,42-45H,4-13,16-17,19,35H2,1-3H3,(H,36,46)(H,37,41,48)/t21?,23-,24?,25?,26?,27?,28-,29?,32?,33?/m0/s1
• InChIKey: USBCRGSIUDLQJF-QBGUFJGASA-N
• XLogP: -1.36
• TPSA: 242.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.85
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide?

The IUPAC name of (2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide (CID 24945119) is (2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide.

What is the SMILES notation for (2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide?

The canonical SMILES for (2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide is CCCCCCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](OC2OC(CN)C(O)C2O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(=O)N1C.

What is the InChIKey of (2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide?

The InChIKey is USBCRGSIUDLQJF-QBGUFJGASA-N. The full InChI is InChI=1S/C34H56N6O11/c1-4-5-6-7-8-9-10-11-12-13-16-36-30(46)20-14-17-38(2)23(31(47)39(20)3)28(51-33-27(45)24(42)21(19-35)49-33)29-25(43)26(44)32(50-29)40-18-15-22(41)37-34(40)48/h14-15,18,21,23-29,32-33,42-45H,4-13,16-17,19,35H2,1-3H3,(H,36,46)(H,37,41,48)/t21?,23-,24?,25?,26?,27?,28-,29?,32?,33?/m0/s1.

What are the key properties of (2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide?

(2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide has a molecular weight of 724.85 g/mol, XLogP of -1.36, 18 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(S)-[5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-dodecyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide is sourced from PubChem (CID 24945119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).