[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate

C44H51N7O11 — CID 139489067

IUPAC[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](NC(=O)Cc2ccc(NC(=O)CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H51N7O11/c1-29(52)58-28-38-42(59-30(2)53)43(60-31(3)54)41(44(62-38)61-32(4)55)49-39(56)23-33-14-16-34(17-15-33)48-40(57)27-51(26-37-13-7-10-20-47-37)22-21-50(24-35-11-5-8-18-45-35)25-36-12-6-9-19-46-36/h5-20,38,41-44H,21-28H2,1-4H3,(H,48,57)(H,49,56)/t38-,41-,42-,43-,44?/m1/s1
InChIKeyIUNOVKHBRAEDMA-ZNDAAQBBSA-N
MW853.93 g/mol
LogP2.76
Rot. Bonds20

About [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate (PubChem CID 139489067) has the molecular formula C44H51N7O11 and a molecular weight of 853.93 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate
PubChem CID139489067
Molecular FormulaC44H51N7O11
Molecular Weight853.93 g/mol
Exact Mass853.36
IUPAC Name[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](NC(=O)Cc2ccc(NC(=O)CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H51N7O11/c1-29(52)58-28-38-42(59-30(2)53)43(60-31(3)54)41(44(62-38)61-32(4)55)49-39(56)23-33-14-16-34(17-15-33)48-40(57)27-51(26-37-13-7-10-20-47-37)22-21-50(24-35-11-5-8-18-45-35)25-36-12-6-9-19-46-36/h5-20,38,41-44H,21-28H2,1-4H3,(H,48,57)(H,49,56)/t38-,41-,42-,43-,44?/m1/s1
InChIKeyIUNOVKHBRAEDMA-ZNDAAQBBSA-N
XLogP2.76
TPSA217.78 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.93
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]-N-(2,5-dihydroxyoxan-3-yl)acetamide
CID 134275007
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate
CID 95370536
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
[(2S,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(furan-2-carbonylamino)oxan-2-yl]methyl acetate
CID 124528026
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(2S,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928509
[(2S,3R,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 51730242
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-[(2-chlorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 40928508

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate (CID 139489067) is [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](NC(=O)Cc2ccc(NC(=O)CN(CCN(Cc3ccccn3)Cc3ccccn3)Cc3ccccn3)cc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate?
The InChIKey is IUNOVKHBRAEDMA-ZNDAAQBBSA-N. The full InChI is InChI=1S/C44H51N7O11/c1-29(52)58-28-38-42(59-30(2)53)43(60-31(3)54)41(44(62-38)61-32(4)55)49-39(56)23-33-14-16-34(17-15-33)48-40(57)27-51(26-37-13-7-10-20-47-37)22-21-50(24-35-11-5-8-18-45-35)25-36-12-6-9-19-46-36/h5-20,38,41-44H,21-28H2,1-4H3,(H,48,57)(H,49,56)/t38-,41-,42-,43-,44?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 853.93 g/mol, XLogP of 2.76, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[2-[4-[[2-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]acetyl]amino]phenyl]acetyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 139489067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).