[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

C42H57N3O12 — CID 102486941

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1cccc([C@@H](N[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)c2c[nH]c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C42H57N3O12/c1-39(2,3)35(46)53-22-28-31(55-36(47)40(4,5)6)32(56-37(48)41(7,8)9)33(57-38(49)42(10,11)12)34(54-28)44-29(25-21-43-26-19-15-14-17-23(25)26)24-18-16-20-27(52-13)30(24)45(50)51/h14-21,28-29,31-34,43-44H,22H2,1-13H3/t28-,29-,31+,32+,33-,34-/m1/s1
InChIKeyYAVXVFVBLSQYDH-AWTKVREMSA-N
MW795.93 g/mol
LogP6.95
Rot. Bonds11

About [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 102486941) has the molecular formula C42H57N3O12 and a molecular weight of 795.93 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]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-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID102486941
Molecular FormulaC42H57N3O12
Molecular Weight795.93 g/mol
Exact Mass795.39
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1cccc([C@@H](N[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)c2c[nH]c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C42H57N3O12/c1-39(2,3)35(46)53-22-28-31(55-36(47)40(4,5)6)32(56-37(48)41(7,8)9)33(57-38(49)42(10,11)12)34(54-28)44-29(25-21-43-26-19-15-14-17-23(25)26)24-18-16-20-27(52-13)30(24)45(50)51/h14-21,28-29,31-34,43-44H,22H2,1-13H3/t28-,29-,31+,32+,33-,34-/m1/s1
InChIKeyYAVXVFVBLSQYDH-AWTKVREMSA-N
XLogP6.95
TPSA194.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.93
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-6-[[(S)-(3-chlorophenyl)-(1H-indol-3-yl)methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102486940
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(2-methyl-1H-indol-3-yl)-(4-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102041634
[(2S,3R,4R,5S,6R)-6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 7154815
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-naphthalen-2-ylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 14682928
methyl 3-(1H-indol-3-yl)-2-nitrobutanoate
CID 2853837
methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate
CID 8645460
[(2R,3R,4R,5S,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-hydroxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 163902189
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(R)-[(2S)-5-oxo-2H-furan-2-yl]-pyridin-3-ylmethyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 54753060
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]cyclopentanecarboxamide
CID 51158225
2-amino-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120983696
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 15361654
3-cyclohexyl-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]propanamide
CID 43003981

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]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-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 102486941) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]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-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]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-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is COc1cccc([C@@H](N[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)c2c[nH]c3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YAVXVFVBLSQYDH-AWTKVREMSA-N. The full InChI is InChI=1S/C42H57N3O12/c1-39(2,3)35(46)53-22-28-31(55-36(47)40(4,5)6)32(56-37(48)41(7,8)9)33(57-38(49)42(10,11)12)34(54-28)44-29(25-21-43-26-19-15-14-17-23(25)26)24-18-16-20-27(52-13)30(24)45(50)51/h14-21,28-29,31-34,43-44H,22H2,1-13H3/t28-,29-,31+,32+,33-,34-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 795.93 g/mol, XLogP of 6.95, 11 rotatable bonds, 2 hydrogen bond donors, and 13 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-[[(S)-1H-indol-3-yl-(3-methoxy-2-nitrophenyl)methyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102486941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).