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

C32H44N6O11 — CID 121329908

About (2S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3R)-5-(2,4-dioxopyrimidin-1-yl)-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,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide (PubChem CID 121329908) has the molecular formula C32H44N6O11 and a molecular weight of 688.73 g/mol. Its IUPAC name is (2S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3R)-5-(2,4-dioxopyrimidin-1-yl)-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,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide
• PubChem CID: 121329908
• Molecular Formula: C32H44N6O11
• Molecular Weight: 688.73 g/mol
• Exact Mass: 688.31
• IUPAC Name: (2S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3R)-5-(2,4-dioxopyrimidin-1-yl)-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(O)[C@@H]3O)[C@H]3OC(n4ccc(=O)[nH]c4=O)C(O)[C@H]3O)C(=O)N2C)cc1
• InChI: InChI=1S/C32H44N6O11/c1-4-5-6-16-7-9-17(10-8-16)34-28(44)18-11-13-36(2)21(29(45)37(18)3)26(49-31-25(43)22(40)19(15-33)47-31)27-23(41)24(42)30(48-27)38-14-12-20(39)35-32(38)46/h7-12,14,19,21-27,30-31,40-43H,4-6,13,15,33H2,1-3H3,(H,34,44)(H,35,39,46)/t19-,21+,22?,23-,24?,25+,26+,27+,30?,31+/m1/s1
• InChIKey: RQVDLVWYEOCAJE-WTCCTIOZSA-N
• XLogP: -2.42
• TPSA: 242.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.73
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3R)-5-(2,4-dioxopyrimidin-1-yl)-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,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N-(4-butylphenyl)-1,4-dimethyl-3-oxo-2,7-dihydro-1,4-diazepine-5-carboxamide (CID 121329908) is (2S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3R)-5-(2,4-dioxopyrimidin-1-yl)-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,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3R)-5-(2,4-dioxopyrimidin-1-yl)-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,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3R)-5-(2,4-dioxopyrimidin-1-yl)-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(O)[C@@H]3O)[C@H]3OC(n4ccc(=O)[nH]c4=O)C(O)[C@H]3O)C(=O)N2C)cc1.

What is the InChIKey of (2S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3R)-5-(2,4-dioxopyrimidin-1-yl)-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 RQVDLVWYEOCAJE-WTCCTIOZSA-N. The full InChI is InChI=1S/C32H44N6O11/c1-4-5-6-16-7-9-17(10-8-16)34-28(44)18-11-13-36(2)21(29(45)37(18)3)26(49-31-25(43)22(40)19(15-33)47-31)27-23(41)24(42)30(48-27)38-14-12-20(39)35-32(38)46/h7-12,14,19,21-27,30-31,40-43H,4-6,13,15,33H2,1-3H3,(H,34,44)(H,35,39,46)/t19-,21+,22?,23-,24?,25+,26+,27+,30?,31+/m1/s1.

What are the key properties of (2S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3R)-5-(2,4-dioxopyrimidin-1-yl)-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,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3R)-5-(2,4-dioxopyrimidin-1-yl)-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 688.73 g/mol, XLogP of -2.42, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3R)-5-(2,4-dioxopyrimidin-1-yl)-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 121329908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).