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

C33H45N5O11 — CID 58446434

About (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-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-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide (PubChem CID 58446434) has the molecular formula C33H45N5O11 and a molecular weight of 687.75 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-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-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-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide
• PubChem CID: 58446434
• Molecular Formula: C33H45N5O11
• Molecular Weight: 687.75 g/mol
• Exact Mass: 687.31
• IUPAC Name: (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide
• SMILES: CCCCc1ccc(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](N4C=CC(=O)CC4=O)[C@H](O)[C@@H]3O)C(=O)N2C)cc1
• InChI: InChI=1S/C33H45N5O11/c1-4-5-6-17-7-9-18(10-8-17)35-30(45)20-12-13-36(2)23(31(46)37(20)3)28(49-33-27(44)24(41)21(16-34)47-33)29-25(42)26(43)32(48-29)38-14-11-19(39)15-22(38)40/h7-12,14,21,23-29,32-33,41-44H,4-6,13,15-16,34H2,1-3H3,(H,35,45)/t21-,23+,24-,25+,26-,27-,28+,29+,32-,33+/m1/s1
• InChIKey: ANFLEXHBJUCSFM-AFHNBZIUSA-N
• XLogP: -1.82
• TPSA: 224.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.75
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-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-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide (CID 58446434) is (2S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-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-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-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-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide is CCCCc1ccc(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](N4C=CC(=O)CC4=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-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide?

The InChIKey is ANFLEXHBJUCSFM-AFHNBZIUSA-N. The full InChI is InChI=1S/C33H45N5O11/c1-4-5-6-17-7-9-18(10-8-17)35-30(45)20-12-13-36(2)23(31(46)37(20)3)28(49-33-27(44)24(41)21(16-34)47-33)29-25(42)26(43)32(48-29)38-14-11-19(39)15-22(38)40/h7-12,14,21,23-29,32-33,41-44H,4-6,13,15-16,34H2,1-3H3,(H,35,45)/t21-,23+,24-,25+,26-,27-,28+,29+,32-,33+/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-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-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-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide has a molecular weight of 687.75 g/mol, XLogP of -1.82, 11 rotatable bonds, 6 hydrogen bond donors, and 13 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-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide is sourced from PubChem (CID 58446434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).