methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate

C29H37N3O8 — CID 123599199

IUPACmethyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate
SMILESCCCCOC1(C(=O)OC)CC(O)C(NC(C)=O)C(CC(CNC(=O)c2ccc(-c3ccccc3)cc2)N=O)O1
InChIInChI=1S/C29H37N3O8/c1-4-5-15-39-29(28(36)38-3)17-24(34)26(31-19(2)33)25(40-29)16-23(32-37)18-30-27(35)22-13-11-21(12-14-22)20-9-7-6-8-10-20/h6-14,23-26,34H,4-5,15-18H2,1-3H3,(H,30,35)(H,31,33)
InChIKeyFTARPILRLJQODS-UHFFFAOYSA-N
MW555.63 g/mol
LogP2.95
Rot. Bonds13

About methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate

methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate (PubChem CID 123599199) has the molecular formula C29H37N3O8 and a molecular weight of 555.63 g/mol. Its IUPAC name is methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate
PubChem CID123599199
Molecular FormulaC29H37N3O8
Molecular Weight555.63 g/mol
Exact Mass555.26
IUPAC Namemethyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate
SMILESCCCCOC1(C(=O)OC)CC(O)C(NC(C)=O)C(CC(CNC(=O)c2ccc(-c3ccccc3)cc2)N=O)O1
InChIInChI=1S/C29H37N3O8/c1-4-5-15-39-29(28(36)38-3)17-24(34)26(31-19(2)33)25(40-29)16-23(32-37)18-30-27(35)22-13-11-21(12-14-22)20-9-7-6-8-10-20/h6-14,23-26,34H,4-5,15-18H2,1-3H3,(H,30,35)(H,31,33)
InChIKeyFTARPILRLJQODS-UHFFFAOYSA-N
XLogP2.95
TPSA152.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate?
The IUPAC name of methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate (CID 123599199) is methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate.
What is the SMILES notation for methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate?
The canonical SMILES for methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate is CCCCOC1(C(=O)OC)CC(O)C(NC(C)=O)C(CC(CNC(=O)c2ccc(-c3ccccc3)cc2)N=O)O1.
What is the InChIKey of methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate?
The InChIKey is FTARPILRLJQODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O8/c1-4-5-15-39-29(28(36)38-3)17-24(34)26(31-19(2)33)25(40-29)16-23(32-37)18-30-27(35)22-13-11-21(12-14-22)20-9-7-6-8-10-20/h6-14,23-26,34H,4-5,15-18H2,1-3H3,(H,30,35)(H,31,33).
What are the key properties of methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate?
methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate has a molecular weight of 555.63 g/mol, XLogP of 2.95, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetamido-2-butoxy-4-hydroxy-6-[2-nitroso-3-[(4-phenylbenzoyl)amino]propyl]oxane-2-carboxylate is sourced from PubChem (CID 123599199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).