(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-3-oxo-N-(4-tetradecylphenyl)-2,7-dihydro-1,4-diazepine-5-carboxamide

C42H64N6O11 — CID 155544064

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-3-oxo-N-(4-tetradecylphenyl)-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-3-oxo-N-(4-tetradecylphenyl)-2,7-dihydro-1,4-diazepine-5-carboxamide (PubChem CID 155544064) has the molecular formula C42H64N6O11 and a molecular weight of 829.00 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-3-oxo-N-(4-tetradecylphenyl)-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-3-oxo-N-(4-tetradecylphenyl)-2,7-dihydro-1,4-diazepine-5-carboxamide
• PubChem CID: 155544064
• Molecular Formula: C42H64N6O11
• Molecular Weight: 829.00 g/mol
• Exact Mass: 828.46
• 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-3-oxo-N-(4-tetradecylphenyl)-2,7-dihydro-1,4-diazepine-5-carboxamide
• SMILES: CCCCCCCCCCCCCCc1ccc(NC(=O)C2=CCN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N2C)cc1
• InChI: InChI=1S/C42H64N6O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-26-17-19-27(20-18-26)44-38(54)28-21-23-46(2)31(39(55)47(28)3)36(59-41-35(53)32(50)29(25-43)57-41)37-33(51)34(52)40(58-37)48-24-22-30(49)45-42(48)56/h17-22,24,29,31-37,40-41,50-53H,4-16,23,25,43H2,1-3H3,(H,44,54)(H,45,49,56)/t29-,31+,32-,33+,34-,35-,36+,37+,40-,41+/m1/s1
• InChIKey: VFBIGODURJJDFK-SROWIPSXSA-N
• XLogP: 1.49
• TPSA: 242.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.00
LogP ≤ 5	1.49
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)-[(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-3-oxo-N-(4-tetradecylphenyl)-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-3-oxo-N-(4-tetradecylphenyl)-2,7-dihydro-1,4-diazepine-5-carboxamide (CID 155544064) 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-3-oxo-N-(4-tetradecylphenyl)-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-3-oxo-N-(4-tetradecylphenyl)-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-3-oxo-N-(4-tetradecylphenyl)-2,7-dihydro-1,4-diazepine-5-carboxamide is CCCCCCCCCCCCCCc1ccc(NC(=O)C2=CCN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)[C@@H](O)[C@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)C(=O)N2C)cc1.

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-3-oxo-N-(4-tetradecylphenyl)-2,7-dihydro-1,4-diazepine-5-carboxamide?

The InChIKey is VFBIGODURJJDFK-SROWIPSXSA-N. The full InChI is InChI=1S/C42H64N6O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-26-17-19-27(20-18-26)44-38(54)28-21-23-46(2)31(39(55)47(28)3)36(59-41-35(53)32(50)29(25-43)57-41)37-33(51)34(52)40(58-37)48-24-22-30(49)45-42(48)56/h17-22,24,29,31-37,40-41,50-53H,4-16,23,25,43H2,1-3H3,(H,44,54)(H,45,49,56)/t29-,31+,32-,33+,34-,35-,36+,37+,40-,41+/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-3-oxo-N-(4-tetradecylphenyl)-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-3-oxo-N-(4-tetradecylphenyl)-2,7-dihydro-1,4-diazepine-5-carboxamide has a molecular weight of 829.00 g/mol, XLogP of 1.49, 21 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-3-oxo-N-(4-tetradecylphenyl)-2,7-dihydro-1,4-diazepine-5-carboxamide is sourced from PubChem (CID 155544064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).