methyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate

C40H53N3O13 — CID 146245144

IUPACmethyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate
SMILESCCOC(=O)CCCCCO[C@]1(C(=O)OC)C[C@H](NC(=O)CC)[C@@H](NC(C)=O)C([C@H](OC(C)=O)[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)OC(C)=O)O1
InChIInChI=1S/C40H53N3O13/c1-7-33(47)43-31-23-40(39(50)51-6,53-22-14-10-13-17-34(48)52-8-2)56-37(35(31)42-25(3)44)36(55-27(5)46)32(54-26(4)45)24-41-38(49)30-20-18-29(19-21-30)28-15-11-9-12-16-28/h9,11-12,15-16,18-21,31-32,35-37H,7-8,10,13-14,17,22-24H2,1-6H3,(H,41,49)(H,42,44)(H,43,47)/t31-,32+,35+,36+,37?,40+/m0/s1
InChIKeyZSTIVKCOAODKPN-ILZJAWFLSA-N
MW783.87 g/mol
LogP3.14
Rot. Bonds20

About methyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate

methyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate (PubChem CID 146245144) has the molecular formula C40H53N3O13 and a molecular weight of 783.87 g/mol. Its IUPAC name is methyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate
PubChem CID146245144
Molecular FormulaC40H53N3O13
Molecular Weight783.87 g/mol
Exact Mass783.36
IUPAC Namemethyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate
SMILESCCOC(=O)CCCCCO[C@]1(C(=O)OC)C[C@H](NC(=O)CC)[C@@H](NC(C)=O)C([C@H](OC(C)=O)[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)OC(C)=O)O1
InChIInChI=1S/C40H53N3O13/c1-7-33(47)43-31-23-40(39(50)51-6,53-22-14-10-13-17-34(48)52-8-2)56-37(35(31)42-25(3)44)36(55-27(5)46)32(54-26(4)45)24-41-38(49)30-20-18-29(19-21-30)28-15-11-9-12-16-28/h9,11-12,15-16,18-21,31-32,35-37H,7-8,10,13-14,17,22-24H2,1-6H3,(H,41,49)(H,42,44)(H,43,47)/t31-,32+,35+,36+,37?,40+/m0/s1
InChIKeyZSTIVKCOAODKPN-ILZJAWFLSA-N
XLogP3.14
TPSA210.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.87
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate (CID 146245144) is methyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate is CCOC(=O)CCCCCO[C@]1(C(=O)OC)C[C@H](NC(=O)CC)[C@@H](NC(C)=O)C([C@H](OC(C)=O)[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate?
The InChIKey is ZSTIVKCOAODKPN-ILZJAWFLSA-N. The full InChI is InChI=1S/C40H53N3O13/c1-7-33(47)43-31-23-40(39(50)51-6,53-22-14-10-13-17-34(48)52-8-2)56-37(35(31)42-25(3)44)36(55-27(5)46)32(54-26(4)45)24-41-38(49)30-20-18-29(19-21-30)28-15-11-9-12-16-28/h9,11-12,15-16,18-21,31-32,35-37H,7-8,10,13-14,17,22-24H2,1-6H3,(H,41,49)(H,42,44)(H,43,47)/t31-,32+,35+,36+,37?,40+/m0/s1.
What are the key properties of methyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate?
methyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate has a molecular weight of 783.87 g/mol, XLogP of 3.14, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R)-5-acetamido-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-phenylbenzoyl)amino]propyl]-2-(6-ethoxy-6-oxohexoxy)-4-(propanoylamino)oxane-2-carboxylate is sourced from PubChem (CID 146245144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).