[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate

C27H38N2O11 — CID 155433750

IUPAC[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCCCCNC(=O)OCc2ccccc2)[C@H](CC(N)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H38N2O11/c1-17(30)36-16-22-25(39-19(3)32)24(38-18(2)31)21(14-23(28)33)26(40-22)35-13-9-5-8-12-29-27(34)37-15-20-10-6-4-7-11-20/h4,6-7,10-11,21-22,24-26H,5,8-9,12-16H2,1-3H3,(H2,28,33)(H,29,34)/t21-,22-,24-,25+,26-/m1/s1
InChIKeyVPUUCJHRNFLOTJ-ZGYMVXQNSA-N
MW566.60 g/mol
LogP1.74
Rot. Bonds15

About [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate (PubChem CID 155433750) has the molecular formula C27H38N2O11 and a molecular weight of 566.60 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
PubChem CID155433750
Molecular FormulaC27H38N2O11
Molecular Weight566.60 g/mol
Exact Mass566.25
IUPAC Name[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCCCCCNC(=O)OCc2ccccc2)[C@H](CC(N)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H38N2O11/c1-17(30)36-16-22-25(39-19(3)32)24(38-18(2)31)21(14-23(28)33)26(40-22)35-13-9-5-8-12-29-27(34)37-15-20-10-6-4-7-11-20/h4,6-7,10-11,21-22,24-26H,5,8-9,12-16H2,1-3H3,(H2,28,33)(H,29,34)/t21-,22-,24-,25+,26-/m1/s1
InChIKeyVPUUCJHRNFLOTJ-ZGYMVXQNSA-N
XLogP1.74
TPSA178.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate (CID 155433750) is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCCCCNC(=O)OCc2ccccc2)[C@H](CC(N)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate?
The InChIKey is VPUUCJHRNFLOTJ-ZGYMVXQNSA-N. The full InChI is InChI=1S/C27H38N2O11/c1-17(30)36-16-22-25(39-19(3)32)24(38-18(2)31)21(14-23(28)33)26(40-22)35-13-9-5-8-12-29-27(34)37-15-20-10-6-4-7-11-20/h4,6-7,10-11,21-22,24-26H,5,8-9,12-16H2,1-3H3,(H2,28,33)(H,29,34)/t21-,22-,24-,25+,26-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate has a molecular weight of 566.60 g/mol, XLogP of 1.74, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155433750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).