N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;(2S)-2-[(S)-[3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid

C55H79N10O27- — CID 158746073

About N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;(2S)-2-[(S)-[3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid

N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;(2S)-2-[(S)-[3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid (PubChem CID 158746073) has the molecular formula C55H79N10O27- and a molecular weight of 1312.28 g/mol. Its IUPAC name is N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;(2S)-2-[(S)-[3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid.

Molecular Properties

• Compound Name: N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;(2S)-2-[(S)-[3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid
• PubChem CID: 158746073
• Molecular Formula: C55H79N10O27-
• Molecular Weight: 1312.28 g/mol
• Exact Mass: 1311.51
• IUPAC Name: N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;(2S)-2-[(S)-[3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid
• SMILES: CC(=O)C1=CCN(C)[C@@H]([C@H](OC2OC(C/N=C(\[O-])OC(C)(C)C)C(O)C2O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(=O)N1C.CN1C(=O)[C@H]([C@H](OC2OC(CNC(=O)OC(C)(C)C)C(O)C2O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)N(C)CC=C1C(=O)O
• InChI: InChI=1S/C28H41N5O13.C27H39N5O14/c1-12(34)13-7-9-31(5)16(23(40)32(13)6)21(22-18(37)19(38)24(44-22)33-10-8-15(35)30-26(33)41)45-25-20(39)17(36)14(43-25)11-29-27(42)46-28(2,3)4;1-27(2,3)46-26(42)28-10-12-15(34)18(37)24(43-12)45-19(14-21(38)31(5)11(23(39)40)6-8-30(14)4)20-16(35)17(36)22(44-20)32-9-7-13(33)29-25(32)41/h7-8,10,14,16-22,24-25,36-39H,9,11H2,1-6H3,(H,29,42)(H,30,35,41);6-7,9,12,14-20,22,24,34-37H,8,10H2,1-5H3,(H,28,42)(H,39,40)(H,29,33,41)/p-1/t14?,16-,17?,18?,19?,20?,21-,22?,24?,25?;12?,14-,15?,16?,17?,18?,19-,20?,22?,24?/m00/s1
• InChIKey: NRKSFJLQKXXHSF-JIWUDERLSA-M
• XLogP: -7.98
• TPSA: 511.39 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.28
LogP ≤ 5	-7.98
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;(2S)-2-[(S)-[3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid?

The IUPAC name of N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;(2S)-2-[(S)-[3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid (CID 158746073) is N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;(2S)-2-[(S)-[3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid.

What is the SMILES notation for N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;(2S)-2-[(S)-[3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid?

The canonical SMILES for N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;(2S)-2-[(S)-[3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid is CC(=O)C1=CCN(C)[C@@H]([C@H](OC2OC(C/N=C(\[O-])OC(C)(C)C)C(O)C2O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(=O)N1C.CN1C(=O)[C@H]([C@H](OC2OC(CNC(=O)OC(C)(C)C)C(O)C2O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)N(C)CC=C1C(=O)O.

What is the InChIKey of N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;(2S)-2-[(S)-[3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid?

The InChIKey is NRKSFJLQKXXHSF-JIWUDERLSA-M. The full InChI is InChI=1S/C28H41N5O13.C27H39N5O14/c1-12(34)13-7-9-31(5)16(23(40)32(13)6)21(22-18(37)19(38)24(44-22)33-10-8-15(35)30-26(33)41)45-25-20(39)17(36)14(43-25)11-29-27(42)46-28(2,3)4;1-27(2,3)46-26(42)28-10-12-15(34)18(37)24(43-12)45-19(14-21(38)31(5)11(23(39)40)6-8-30(14)4)20-16(35)17(36)22(44-20)32-9-7-13(33)29-25(32)41/h7-8,10,14,16-22,24-25,36-39H,9,11H2,1-6H3,(H,29,42)(H,30,35,41);6-7,9,12,14-20,22,24,34-37H,8,10H2,1-5H3,(H,28,42)(H,39,40)(H,29,33,41)/p-1/t14?,16-,17?,18?,19?,20?,21-,22?,24?,25?;12?,14-,15?,16?,17?,18?,19-,20?,22?,24?/m00/s1.

What are the key properties of N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;(2S)-2-[(S)-[3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid?

N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;(2S)-2-[(S)-[3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid has a molecular weight of 1312.28 g/mol, XLogP of -7.98, 16 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[(S)-[(2S)-5-acetyl-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepin-2-yl]-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;(2S)-2-[(S)-[3,4-dihydroxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolan-2-yl]oxy-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxylic acid is sourced from PubChem (CID 158746073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).