(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide

C40H66N6O11 — CID 71654284

About (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide

(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide (PubChem CID 71654284) has the molecular formula C40H66N6O11 and a molecular weight of 807.00 g/mol. Its IUPAC name is (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide
• PubChem CID: 71654284
• Molecular Formula: C40H66N6O11
• Molecular Weight: 807.00 g/mol
• Exact Mass: 806.48
• IUPAC Name: (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C
• InChI: InChI=1S/C40H66N6O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-42-36(52)26-20-23-44(2)29(37(53)45(26)3)34(57-39-33(51)30(48)27(25-41)55-39)35-31(49)32(50)38(56-35)46-24-21-28(47)43-40(46)54/h11-12,20-21,24,27,29-35,38-39,48-51H,4-10,13-19,22-23,25,41H2,1-3H3,(H,42,52)(H,43,47,54)/b12-11-/t27-,29+,30-,31+,32-,33-,34+,35+,38-,39+/m1/s1
• InChIKey: NOMWWFNMQJFZMM-YOCZNZAISA-N
• XLogP: 0.76
• TPSA: 242.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.00
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide?

The IUPAC name of (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide (CID 71654284) is (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide.

What is the SMILES notation for (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide?

The canonical SMILES for (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide is CCCCCCCC/C=C\CCCCCCCCNC(=O)C1=CCN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N1C.

What is the InChIKey of (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide?

The InChIKey is NOMWWFNMQJFZMM-YOCZNZAISA-N. The full InChI is InChI=1S/C40H66N6O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-42-36(52)26-20-23-44(2)29(37(53)45(26)3)34(57-39-33(51)30(48)27(25-41)55-39)35-31(49)32(50)38(56-35)46-24-21-28(47)43-40(46)54/h11-12,20-21,24,27,29-35,38-39,48-51H,4-10,13-19,22-23,25,41H2,1-3H3,(H,42,52)(H,43,47,54)/b12-11-/t27-,29+,30-,31+,32-,33-,34+,35+,38-,39+/m1/s1.

What are the key properties of (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide?

(2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide has a molecular weight of 807.00 g/mol, XLogP of 0.76, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-N-[(Z)-octadec-9-enyl]-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide is sourced from PubChem (CID 71654284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).