4-[[1-[6-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dibenzoyl-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyethoxy]ethylcarbamoylamino]hexanoyl]-3-[tris(4-methoxyphenyl)methoxymethyl]azetidin-3-yl]methoxy]-4-oxobutanoate;triethylazanium

C77H95N5O20 — CID 140837427

About 4-[[1-[6-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dibenzoyl-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyethoxy]ethylcarbamoylamino]hexanoyl]-3-[tris(4-methoxyphenyl)methoxymethyl]azetidin-3-yl]methoxy]-4-oxobutanoate;triethylazanium

4-[[1-[6-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dibenzoyl-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyethoxy]ethylcarbamoylamino]hexanoyl]-3-[tris(4-methoxyphenyl)methoxymethyl]azetidin-3-yl]methoxy]-4-oxobutanoate;triethylazanium (PubChem CID 140837427) has the molecular formula C77H95N5O20 and a molecular weight of 1410.62 g/mol. Its IUPAC name is 4-[[1-[6-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dibenzoyl-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyethoxy]ethylcarbamoylamino]hexanoyl]-3-[tris(4-methoxyphenyl)methoxymethyl]azetidin-3-yl]methoxy]-4-oxobutanoate;triethylazanium.

Molecular Properties

• Compound Name: 4-[[1-[6-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dibenzoyl-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyethoxy]ethylcarbamoylamino]hexanoyl]-3-[tris(4-methoxyphenyl)methoxymethyl]azetidin-3-yl]methoxy]-4-oxobutanoate;triethylazanium
• PubChem CID: 140837427
• Molecular Formula: C77H95N5O20
• Molecular Weight: 1410.62 g/mol
• Exact Mass: 1409.66
• IUPAC Name: 4-[[1-[6-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dibenzoyl-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyethoxy]ethylcarbamoylamino]hexanoyl]-3-[tris(4-methoxyphenyl)methoxymethyl]azetidin-3-yl]methoxy]-4-oxobutanoate;triethylazanium
• SMILES: CC[NH+](CC)CC.COc1ccc(C(OCC2(COC(=O)CCC(=O)[O-])CN(C(=O)CCCCCNC(=O)NCCOCCO[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@](O)(C(=O)c4ccccc4)[C@@](O)(C(=O)c4ccccc4)[C@H]3NC(C)=O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C71H80N4O20.C6H15N/c1-48(76)74-62-66(95-58(43-92-65(83)51-21-13-7-14-22-51)70(85,63(81)49-17-9-5-10-18-49)71(62,86)64(82)50-19-11-6-12-20-50)91-42-41-90-40-39-73-67(84)72-38-16-8-15-23-59(77)75-44-68(45-75,46-93-61(80)37-36-60(78)79)47-94-69(52-24-30-55(87-2)31-25-52,53-26-32-56(88-3)33-27-53)54-28-34-57(89-4)35-29-54;1-4-7(5-2)6-3/h5-7,9-14,17-22,24-35,58,62,66,85-86H,8,15-16,23,36-47H2,1-4H3,(H,74,76)(H,78,79)(H2,72,73,84);4-6H2,1-3H3/t58-,62+,66-,70-,71+;/m1./s1
• InChIKey: KPPOTBOGOJTXEC-GCIVLSTJSA-N
• XLogP: 5.06
• TPSA: 326.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1410.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[6-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dibenzoyl-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyethoxy]ethylcarbamoylamino]hexanoyl]-3-[tris(4-methoxyphenyl)methoxymethyl]azetidin-3-yl]methoxy]-4-oxobutanoate;triethylazanium?

The IUPAC name of 4-[[1-[6-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dibenzoyl-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyethoxy]ethylcarbamoylamino]hexanoyl]-3-[tris(4-methoxyphenyl)methoxymethyl]azetidin-3-yl]methoxy]-4-oxobutanoate;triethylazanium (CID 140837427) is 4-[[1-[6-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dibenzoyl-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyethoxy]ethylcarbamoylamino]hexanoyl]-3-[tris(4-methoxyphenyl)methoxymethyl]azetidin-3-yl]methoxy]-4-oxobutanoate;triethylazanium.

What is the SMILES notation for 4-[[1-[6-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dibenzoyl-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyethoxy]ethylcarbamoylamino]hexanoyl]-3-[tris(4-methoxyphenyl)methoxymethyl]azetidin-3-yl]methoxy]-4-oxobutanoate;triethylazanium?

The canonical SMILES for 4-[[1-[6-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dibenzoyl-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyethoxy]ethylcarbamoylamino]hexanoyl]-3-[tris(4-methoxyphenyl)methoxymethyl]azetidin-3-yl]methoxy]-4-oxobutanoate;triethylazanium is CC[NH+](CC)CC.COc1ccc(C(OCC2(COC(=O)CCC(=O)[O-])CN(C(=O)CCCCCNC(=O)NCCOCCO[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@](O)(C(=O)c4ccccc4)[C@@](O)(C(=O)c4ccccc4)[C@H]3NC(C)=O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[[1-[6-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dibenzoyl-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyethoxy]ethylcarbamoylamino]hexanoyl]-3-[tris(4-methoxyphenyl)methoxymethyl]azetidin-3-yl]methoxy]-4-oxobutanoate;triethylazanium?

The InChIKey is KPPOTBOGOJTXEC-GCIVLSTJSA-N. The full InChI is InChI=1S/C71H80N4O20.C6H15N/c1-48(76)74-62-66(95-58(43-92-65(83)51-21-13-7-14-22-51)70(85,63(81)49-17-9-5-10-18-49)71(62,86)64(82)50-19-11-6-12-20-50)91-42-41-90-40-39-73-67(84)72-38-16-8-15-23-59(77)75-44-68(45-75,46-93-61(80)37-36-60(78)79)47-94-69(52-24-30-55(87-2)31-25-52,53-26-32-56(88-3)33-27-53)54-28-34-57(89-4)35-29-54;1-4-7(5-2)6-3/h5-7,9-14,17-22,24-35,58,62,66,85-86H,8,15-16,23,36-47H2,1-4H3,(H,74,76)(H,78,79)(H2,72,73,84);4-6H2,1-3H3/t58-,62+,66-,70-,71+;/m1./s1.

What are the key properties of 4-[[1-[6-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dibenzoyl-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyethoxy]ethylcarbamoylamino]hexanoyl]-3-[tris(4-methoxyphenyl)methoxymethyl]azetidin-3-yl]methoxy]-4-oxobutanoate;triethylazanium?

4-[[1-[6-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dibenzoyl-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyethoxy]ethylcarbamoylamino]hexanoyl]-3-[tris(4-methoxyphenyl)methoxymethyl]azetidin-3-yl]methoxy]-4-oxobutanoate;triethylazanium has a molecular weight of 1410.62 g/mol, XLogP of 5.06, 38 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[6-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dibenzoyl-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxyethoxy]ethylcarbamoylamino]hexanoyl]-3-[tris(4-methoxyphenyl)methoxymethyl]azetidin-3-yl]methoxy]-4-oxobutanoate;triethylazanium is sourced from PubChem (CID 140837427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).