[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

C43H60N2O12 — CID 24772919

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C43H60N2O12/c1-40(2,3)35(47)52-25-29-30(55-36(48)41(4,5)6)31(56-37(49)42(7,8)9)32(57-38(50)43(10,11)12)34(54-29)45-33(46)28(23-26-19-15-13-16-20-26)44-39(51)53-24-27-21-17-14-18-22-27/h13-22,28-32,34H,23-25H2,1-12H3,(H,44,51)(H,45,46)/t28-,29+,30-,31-,32+,34+/m0/s1
InChIKeyOIHXJUFVFNWZGX-BPDJRJGFSA-N
MW796.96 g/mol
LogP5.83
Rot. Bonds12

About [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 24772919) has the molecular formula C43H60N2O12 and a molecular weight of 796.96 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID24772919
Molecular FormulaC43H60N2O12
Molecular Weight796.96 g/mol
Exact Mass796.41
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C43H60N2O12/c1-40(2,3)35(47)52-25-29-30(55-36(48)41(4,5)6)31(56-37(49)42(7,8)9)32(57-38(50)43(10,11)12)34(54-29)45-33(46)28(23-26-19-15-13-16-20-26)44-39(51)53-24-27-21-17-14-18-22-27/h13-22,28-32,34H,23-25H2,1-12H3,(H,44,51)(H,45,46)/t28-,29+,30-,31-,32+,34+/m0/s1
InChIKeyOIHXJUFVFNWZGX-BPDJRJGFSA-N
XLogP5.83
TPSA181.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.96
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate
CID 23242024
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]oxan-2-yl]methyl acetate
CID 98299230
[6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 3989370
[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 46374550
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
[(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134953671
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl N-[1-[(2-aminoacetyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22215001
(2S)-3-(2,2-dimethylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11232535

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 24772919) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is OIHXJUFVFNWZGX-BPDJRJGFSA-N. The full InChI is InChI=1S/C43H60N2O12/c1-40(2,3)35(47)52-25-29-30(55-36(48)41(4,5)6)31(56-37(49)42(7,8)9)32(57-38(50)43(10,11)12)34(54-29)45-33(46)28(23-26-19-15-13-16-20-26)44-39(51)53-24-27-21-17-14-18-22-27/h13-22,28-32,34H,23-25H2,1-12H3,(H,44,51)(H,45,46)/t28-,29+,30-,31-,32+,34+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 796.96 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 24772919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).