[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate

C27H35N3O13 — CID 101018092

About [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 101018092) has the molecular formula C27H35N3O13 and a molecular weight of 609.59 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 101018092
• Molecular Formula: C27H35N3O13
• Molecular Weight: 609.59 g/mol
• Exact Mass: 609.22
• IUPAC Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](OCCNC(=O)CNC(=O)CNC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H35N3O13/c1-15(31)39-14-20-23(40-16(2)32)24(41-17(3)33)25(42-18(4)34)27(43-20)38-11-10-28-21(35)12-29-22(36)13-30-26(37)19-8-6-5-7-9-19/h5-9,20,23-25,27H,10-14H2,1-4H3,(H,28,35)(H,29,36)(H,30,37)/t20-,23-,24+,25+,27+/m1/s1
• InChIKey: DSVWXUKLUORBTM-CNKYUXFISA-N
• XLogP: -1.25
• TPSA: 210.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.59
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate (CID 101018092) is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OCCNC(=O)CNC(=O)CNC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is DSVWXUKLUORBTM-CNKYUXFISA-N. The full InChI is InChI=1S/C27H35N3O13/c1-15(31)39-14-20-23(40-16(2)32)24(41-17(3)33)25(42-18(4)34)27(43-20)38-11-10-28-21(35)12-29-22(36)13-30-26(37)19-8-6-5-7-9-19/h5-9,20,23-25,27H,10-14H2,1-4H3,(H,28,35)(H,29,36)(H,30,37)/t20-,23-,24+,25+,27+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 609.59 g/mol, XLogP of -1.25, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101018092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).