1-[4-(3-azidopropoxy)-5-methoxy-2-nitrophenyl]ethyl N-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate

C24H37N5O12 — CID 58966161

About 1-[4-(3-azidopropoxy)-5-methoxy-2-nitrophenyl]ethyl N-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate

1-[4-(3-azidopropoxy)-5-methoxy-2-nitrophenyl]ethyl N-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate (PubChem CID 58966161) has the molecular formula C24H37N5O12 and a molecular weight of 587.58 g/mol. Its IUPAC name is 1-[4-(3-azidopropoxy)-5-methoxy-2-nitrophenyl]ethyl N-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate.

Molecular Properties

• Compound Name: 1-[4-(3-azidopropoxy)-5-methoxy-2-nitrophenyl]ethyl N-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
• PubChem CID: 58966161
• Molecular Formula: C24H37N5O12
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.24
• IUPAC Name: 1-[4-(3-azidopropoxy)-5-methoxy-2-nitrophenyl]ethyl N-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
• SMILES: COc1cc(C(C)OC(=O)NCCCCCOC2OC(CO)C(O)C(O)C2O)c([N+](=O)[O-])cc1OCCCN=[N+]=[N-]
• InChI: InChI=1S/C24H37N5O12/c1-14(15-11-17(37-2)18(12-16(15)29(35)36)38-10-6-8-27-28-25)40-24(34)26-7-4-3-5-9-39-23-22(33)21(32)20(31)19(13-30)41-23/h11-12,14,19-23,30-33H,3-10,13H2,1-2H3,(H,26,34)
• InChIKey: CSGYDILMELFGBH-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 248.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-azidopropoxy)-5-methoxy-2-nitrophenyl]ethyl N-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

The IUPAC name of 1-[4-(3-azidopropoxy)-5-methoxy-2-nitrophenyl]ethyl N-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate (CID 58966161) is 1-[4-(3-azidopropoxy)-5-methoxy-2-nitrophenyl]ethyl N-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate.

What is the SMILES notation for 1-[4-(3-azidopropoxy)-5-methoxy-2-nitrophenyl]ethyl N-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

The canonical SMILES for 1-[4-(3-azidopropoxy)-5-methoxy-2-nitrophenyl]ethyl N-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate is COc1cc(C(C)OC(=O)NCCCCCOC2OC(CO)C(O)C(O)C2O)c([N+](=O)[O-])cc1OCCCN=[N+]=[N-].

What is the InChIKey of 1-[4-(3-azidopropoxy)-5-methoxy-2-nitrophenyl]ethyl N-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

The InChIKey is CSGYDILMELFGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O12/c1-14(15-11-17(37-2)18(12-16(15)29(35)36)38-10-6-8-27-28-25)40-24(34)26-7-4-3-5-9-39-23-22(33)21(32)20(31)19(13-30)41-23/h11-12,14,19-23,30-33H,3-10,13H2,1-2H3,(H,26,34).

What are the key properties of 1-[4-(3-azidopropoxy)-5-methoxy-2-nitrophenyl]ethyl N-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

1-[4-(3-azidopropoxy)-5-methoxy-2-nitrophenyl]ethyl N-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate has a molecular weight of 587.58 g/mol, XLogP of 1.46, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-azidopropoxy)-5-methoxy-2-nitrophenyl]ethyl N-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate is sourced from PubChem (CID 58966161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).