[(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

C41H55ClN2O9 — CID 102486940

IUPAC[(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
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](N[C@@H](c2cccc(Cl)c2)c2c[nH]c3ccccc23)[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/C41H55ClN2O9/c1-38(2,3)34(45)49-22-28-30(51-35(46)39(4,5)6)31(52-36(47)40(7,8)9)32(53-37(48)41(10,11)12)33(50-28)44-29(23-16-15-17-24(42)20-23)26-21-43-27-19-14-13-18-25(26)27/h13-21,28-33,43-44H,22H2,1-12H3/t28-,29+,30+,31+,32-,33-/m1/s1
InChIKeyWOSFWDLCSWDYSH-WPQDSKLISA-N
MW755.35 g/mol
LogP7.69
Rot. Bonds9

About [(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

[(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 (PubChem CID 102486940) has the molecular formula C41H55ClN2O9 and a molecular weight of 755.35 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102486940
Molecular FormulaC41H55ClN2O9
Molecular Weight755.35 g/mol
Exact Mass754.36
IUPAC Name[(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
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](N[C@@H](c2cccc(Cl)c2)c2c[nH]c3ccccc23)[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/C41H55ClN2O9/c1-38(2,3)34(45)49-22-28-30(51-35(46)39(4,5)6)31(52-36(47)40(7,8)9)32(53-37(48)41(10,11)12)33(50-28)44-29(23-16-15-17-24(42)20-23)26-21-43-27-19-14-13-18-25(26)27/h13-21,28-33,43-44H,22H2,1-12H3/t28-,29+,30+,31+,32-,33-/m1/s1
InChIKeyWOSFWDLCSWDYSH-WPQDSKLISA-N
XLogP7.69
TPSA142.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.35
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
diethyl 2-[(3-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 101463414
[(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
(3R)-3-(3-chlorophenyl)-3-(1H-indol-3-yl)-1-phenylpropan-1-one
CID 50901337
3-chloro-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 35130101
[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 122378088
N-[1-(3-chlorophenyl)propyl]-2-(1H-indol-3-yl)acetamide
CID 46463279
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
ethyl (2R,3S)-2-[[4-(3-chlorophenyl)piperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoate
CID 58723914
3-(3-chlorophenyl)-3-(1H-indol-3-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 42778001
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180901

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)C(=O)OC[C@H]1O[C@@H](N[C@@H](c2cccc(Cl)c2)c2c[nH]c3ccccc23)[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)-6-[[(S)-(3-chlorophenyl)-(1H-indol-3-yl)methyl]amino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is WOSFWDLCSWDYSH-WPQDSKLISA-N. The full InChI is InChI=1S/C41H55ClN2O9/c1-38(2,3)34(45)49-22-28-30(51-35(46)39(4,5)6)31(52-36(47)40(7,8)9)32(53-37(48)41(10,11)12)33(50-28)44-29(23-16-15-17-24(42)20-23)26-21-43-27-19-14-13-18-25(26)27/h13-21,28-33,43-44H,22H2,1-12H3/t28-,29+,30+,31+,32-,33-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 755.35 g/mol, XLogP of 7.69, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102486940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).