(3S,4S,7R,8R,8aR)-7-(aminomethyl)-4-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[4-(4-heptylanilino)-4-oxobutyl]-8-hydroxy-3,4,5a,7,8,8a-hexahydrofuro[2,3-f][1,5,2]dioxazepine-3-carboxamide

C33H48N6O11 — CID 155301925

About (3S,4S,7R,8R,8aR)-7-(aminomethyl)-4-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[4-(4-heptylanilino)-4-oxobutyl]-8-hydroxy-3,4,5a,7,8,8a-hexahydrofuro[2,3-f][1,5,2]dioxazepine-3-carboxamide

(3S,4S,7R,8R,8aR)-7-(aminomethyl)-4-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[4-(4-heptylanilino)-4-oxobutyl]-8-hydroxy-3,4,5a,7,8,8a-hexahydrofuro[2,3-f][1,5,2]dioxazepine-3-carboxamide (PubChem CID 155301925) has the molecular formula C33H48N6O11 and a molecular weight of 704.78 g/mol. Its IUPAC name is (3S,4S,7R,8R,8aR)-7-(aminomethyl)-4-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[4-(4-heptylanilino)-4-oxobutyl]-8-hydroxy-3,4,5a,7,8,8a-hexahydrofuro[2,3-f][1,5,2]dioxazepine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,7R,8R,8aR)-7-(aminomethyl)-4-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[4-(4-heptylanilino)-4-oxobutyl]-8-hydroxy-3,4,5a,7,8,8a-hexahydrofuro[2,3-f][1,5,2]dioxazepine-3-carboxamide
• PubChem CID: 155301925
• Molecular Formula: C33H48N6O11
• Molecular Weight: 704.78 g/mol
• Exact Mass: 704.34
• IUPAC Name: (3S,4S,7R,8R,8aR)-7-(aminomethyl)-4-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[4-(4-heptylanilino)-4-oxobutyl]-8-hydroxy-3,4,5a,7,8,8a-hexahydrofuro[2,3-f][1,5,2]dioxazepine-3-carboxamide
• SMILES: CCCCCCCc1ccc(NC(=O)CCCN2O[C@H]3C(O[C@H]([C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)C(O)C4O)[C@H]2C(N)=O)O[C@H](CN)[C@H]3O)cc1
• InChI: InChI=1S/C33H48N6O11/c1-2-3-4-5-6-8-18-10-12-19(13-11-18)36-21(40)9-7-15-39-23(30(35)45)27(49-32-29(50-39)24(42)20(17-34)47-32)28-25(43)26(44)31(48-28)38-16-14-22(41)37-33(38)46/h10-14,16,20,23-29,31-32,42-44H,2-9,15,17,34H2,1H3,(H2,35,45)(H,36,40)(H,37,41,46)/t20-,23+,24-,25?,26?,27+,28+,29-,31-,32?/m1/s1
• InChIKey: SCFINNFUHNSMRC-ILKJRCKJSA-N
• XLogP: -1.01
• TPSA: 253.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.78
LogP ≤ 5	-1.01
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 (3S,4S,7R,8R,8aR)-7-(aminomethyl)-4-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[4-(4-heptylanilino)-4-oxobutyl]-8-hydroxy-3,4,5a,7,8,8a-hexahydrofuro[2,3-f][1,5,2]dioxazepine-3-carboxamide?

The IUPAC name of (3S,4S,7R,8R,8aR)-7-(aminomethyl)-4-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[4-(4-heptylanilino)-4-oxobutyl]-8-hydroxy-3,4,5a,7,8,8a-hexahydrofuro[2,3-f][1,5,2]dioxazepine-3-carboxamide (CID 155301925) is (3S,4S,7R,8R,8aR)-7-(aminomethyl)-4-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[4-(4-heptylanilino)-4-oxobutyl]-8-hydroxy-3,4,5a,7,8,8a-hexahydrofuro[2,3-f][1,5,2]dioxazepine-3-carboxamide.

What is the SMILES notation for (3S,4S,7R,8R,8aR)-7-(aminomethyl)-4-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[4-(4-heptylanilino)-4-oxobutyl]-8-hydroxy-3,4,5a,7,8,8a-hexahydrofuro[2,3-f][1,5,2]dioxazepine-3-carboxamide?

The canonical SMILES for (3S,4S,7R,8R,8aR)-7-(aminomethyl)-4-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[4-(4-heptylanilino)-4-oxobutyl]-8-hydroxy-3,4,5a,7,8,8a-hexahydrofuro[2,3-f][1,5,2]dioxazepine-3-carboxamide is CCCCCCCc1ccc(NC(=O)CCCN2O[C@H]3C(O[C@H]([C@H]4O[C@@H](n5ccc(=O)[nH]c5=O)C(O)C4O)[C@H]2C(N)=O)O[C@H](CN)[C@H]3O)cc1.

What is the InChIKey of (3S,4S,7R,8R,8aR)-7-(aminomethyl)-4-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[4-(4-heptylanilino)-4-oxobutyl]-8-hydroxy-3,4,5a,7,8,8a-hexahydrofuro[2,3-f][1,5,2]dioxazepine-3-carboxamide?

The InChIKey is SCFINNFUHNSMRC-ILKJRCKJSA-N. The full InChI is InChI=1S/C33H48N6O11/c1-2-3-4-5-6-8-18-10-12-19(13-11-18)36-21(40)9-7-15-39-23(30(35)45)27(49-32-29(50-39)24(42)20(17-34)47-32)28-25(43)26(44)31(48-28)38-16-14-22(41)37-33(38)46/h10-14,16,20,23-29,31-32,42-44H,2-9,15,17,34H2,1H3,(H2,35,45)(H,36,40)(H,37,41,46)/t20-,23+,24-,25?,26?,27+,28+,29-,31-,32?/m1/s1.

What are the key properties of (3S,4S,7R,8R,8aR)-7-(aminomethyl)-4-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[4-(4-heptylanilino)-4-oxobutyl]-8-hydroxy-3,4,5a,7,8,8a-hexahydrofuro[2,3-f][1,5,2]dioxazepine-3-carboxamide?

(3S,4S,7R,8R,8aR)-7-(aminomethyl)-4-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[4-(4-heptylanilino)-4-oxobutyl]-8-hydroxy-3,4,5a,7,8,8a-hexahydrofuro[2,3-f][1,5,2]dioxazepine-3-carboxamide has a molecular weight of 704.78 g/mol, XLogP of -1.01, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,7R,8R,8aR)-7-(aminomethyl)-4-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-[4-(4-heptylanilino)-4-oxobutyl]-8-hydroxy-3,4,5a,7,8,8a-hexahydrofuro[2,3-f][1,5,2]dioxazepine-3-carboxamide is sourced from PubChem (CID 155301925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).