[(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate

C150H251N5O32 — CID 158698803

IUPAC[(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate
SMILESC/C(=C\[C@@H](C)C(C)C)C(OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)OC(C(C)C)CC[C@H]1C)C(C)C.C/C(=C\[C@@H](C)C(C)C)[C@@H](OC(=O)[C@@H]1CCCN1C(=O)C(=O)[C@]1(O)OC(C(C)C)CC[C@H]1C)C(C)C.CC(C)C1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C(C)C)[C@H](C)C[C@@H]2CC[C@@H](C)[C@H](O)C2)O1.CC[C@H](Cc1ccccc1)[C@@H](OC(=O)[C@@H]1CCCCN1C(=O)C[C@]1(O)OC(C(C)C)CC[C@H]1C)C(C)C.CO[C@@H]1[C@@H](O)[C@H](C[C@@H](C)[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)OC(C(C)C)CC[C@H]2C)C(C)C)CC[C@H]1C
InChIInChI=1S/C32H55NO8.C31H49NO5.C30H51NO7.C29H49NO6.C28H47NO6/c1-18(2)25-15-13-22(7)32(38,41-25)29(35)30(36)33-16-10-9-11-24(33)31(37)40-27(19(3)4)21(6)17-23-14-12-20(5)28(39-8)26(23)34;1-7-25(19-24-13-9-8-10-14-24)29(22(4)5)36-30(34)26-15-11-12-18-32(26)28(33)20-31(35)23(6)16-17-27(37-31)21(2)3;1-17(2)25-13-11-21(7)30(36,38-25)27(33)28(34)31-14-8-9-23(31)29(35)37-26(18(3)4)20(6)15-22-12-10-19(5)24(32)16-22;1-17(2)20(7)16-21(8)25(19(5)6)35-28(33)23-12-10-11-15-30(23)27(32)26(31)29(34)22(9)13-14-24(36-29)18(3)4;1-16(2)19(7)15-20(8)24(18(5)6)34-27(32)22-11-10-14-29(22)26(31)25(30)28(33)21(9)12-13-23(35-28)17(3)4/h18-28,34,38H,9-17H2,1-8H3;8-10,13-14,21-23,25-27,29,35H,7,11-12,15-20H2,1-6H3;17-26,32,36H,8-16H2,1-7H3;16-20,22-25,34H,10-15H2,1-9H3;15-19,21-24,33H,10-14H2,1-9H3/b;;;21-16+;20-15+/t20-,21-,22-,23+,24+,25?,26+,27+,28+,32-;23-,25-,26+,27?,29+,31+;19-,20-,21-,22+,23+,24-,25?,26+,30-;20-,22-,23+,24?,25?,29-;19-,21-,22+,23?,24+,28-/m11111/s1
InChIKeyIHGSQTMXTMMPIS-MODCFVDZSA-N
MW2636.66 g/mol
LogP23.38
Rot. Bonds47

About [(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate

[(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate (PubChem CID 158698803) has the molecular formula C150H251N5O32 and a molecular weight of 2636.66 g/mol. Its IUPAC name is [(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate
PubChem CID158698803
Molecular FormulaC150H251N5O32
Molecular Weight2636.66 g/mol
Exact Mass2634.82
IUPAC Name[(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate
SMILESC/C(=C\[C@@H](C)C(C)C)C(OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)OC(C(C)C)CC[C@H]1C)C(C)C.C/C(=C\[C@@H](C)C(C)C)[C@@H](OC(=O)[C@@H]1CCCN1C(=O)C(=O)[C@]1(O)OC(C(C)C)CC[C@H]1C)C(C)C.CC(C)C1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C(C)C)[C@H](C)C[C@@H]2CC[C@@H](C)[C@H](O)C2)O1.CC[C@H](Cc1ccccc1)[C@@H](OC(=O)[C@@H]1CCCCN1C(=O)C[C@]1(O)OC(C(C)C)CC[C@H]1C)C(C)C.CO[C@@H]1[C@@H](O)[C@H](C[C@@H](C)[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)OC(C(C)C)CC[C@H]2C)C(C)C)CC[C@H]1C
InChIInChI=1S/C32H55NO8.C31H49NO5.C30H51NO7.C29H49NO6.C28H47NO6/c1-18(2)25-15-13-22(7)32(38,41-25)29(35)30(36)33-16-10-9-11-24(33)31(37)40-27(19(3)4)21(6)17-23-14-12-20(5)28(39-8)26(23)34;1-7-25(19-24-13-9-8-10-14-24)29(22(4)5)36-30(34)26-15-11-12-18-32(26)28(33)20-31(35)23(6)16-17-27(37-31)21(2)3;1-17(2)25-13-11-21(7)30(36,38-25)27(33)28(34)31-14-8-9-23(31)29(35)37-26(18(3)4)20(6)15-22-12-10-19(5)24(32)16-22;1-17(2)20(7)16-21(8)25(19(5)6)35-28(33)23-12-10-11-15-30(23)27(32)26(31)29(34)22(9)13-14-24(36-29)18(3)4;1-16(2)19(7)15-20(8)24(18(5)6)34-27(32)22-11-10-14-29(22)26(31)25(30)28(33)21(9)12-13-23(35-28)17(3)4/h18-28,34,38H,9-17H2,1-8H3;8-10,13-14,21-23,25-27,29,35H,7,11-12,15-20H2,1-6H3;17-26,32,36H,8-16H2,1-7H3;16-20,22-25,34H,10-15H2,1-9H3;15-19,21-24,33H,10-14H2,1-9H3/b;;;21-16+;20-15+/t20-,21-,22-,23+,24+,25?,26+,27+,28+,32-;23-,25-,26+,27?,29+,31+;19-,20-,21-,22+,23+,24-,25?,26+,30-;20-,22-,23+,24?,25?,29-;19-,21-,22+,23?,24+,28-/m11111/s1
InChIKeyIHGSQTMXTMMPIS-MODCFVDZSA-N
XLogP23.38
TPSA498.32 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds47
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002636.66
LogP ≤ 523.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze [(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate 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

(4-benzyl-2-methylhexan-3-yl) 1-(2-hydroxy-4-methyl-3-oxo-7-propan-2-yloxepane-2-carbonyl)pyrrolidine-2-carboxylate;[1-(2-hydroxy-3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate;[(4E,6E)-7-(5-methoxy-4-methylcyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-(2-hydroxy-3,5-dimethyl-6-propan-2-yloxan-2-yl)acetyl]piperidine-2-carboxylate;[1-(3-methoxy-4-propoxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 164962891
[1-(3-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 121479731
[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 121479728
[1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 167061883
[4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 163880072
[(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 146233455
[(2R,3S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 155264336
3-benzylpentan-2-yl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145118419
3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119122
[(E)-6-hydroxy-3,5-dimethylhept-3-en-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119133
[1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 166735762
[1-(3-methoxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 2-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]cyclohexane-1-carboxylate
CID 159089971

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate (CID 158698803) is [(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate is C/C(=C\[C@@H](C)C(C)C)C(OC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)OC(C(C)C)CC[C@H]1C)C(C)C.C/C(=C\[C@@H](C)C(C)C)[C@@H](OC(=O)[C@@H]1CCCN1C(=O)C(=O)[C@]1(O)OC(C(C)C)CC[C@H]1C)C(C)C.CC(C)C1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCC[C@H]2C(=O)O[C@@H](C(C)C)[C@H](C)C[C@@H]2CC[C@@H](C)[C@H](O)C2)O1.CC[C@H](Cc1ccccc1)[C@@H](OC(=O)[C@@H]1CCCCN1C(=O)C[C@]1(O)OC(C(C)C)CC[C@H]1C)C(C)C.CO[C@@H]1[C@@H](O)[C@H](C[C@@H](C)[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)OC(C(C)C)CC[C@H]2C)C(C)C)CC[C@H]1C.
What is the InChIKey of [(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate?
The InChIKey is IHGSQTMXTMMPIS-MODCFVDZSA-N. The full InChI is InChI=1S/C32H55NO8.C31H49NO5.C30H51NO7.C29H49NO6.C28H47NO6/c1-18(2)25-15-13-22(7)32(38,41-25)29(35)30(36)33-16-10-9-11-24(33)31(37)40-27(19(3)4)21(6)17-23-14-12-20(5)28(39-8)26(23)34;1-7-25(19-24-13-9-8-10-14-24)29(22(4)5)36-30(34)26-15-11-12-18-32(26)28(33)20-31(35)23(6)16-17-27(37-31)21(2)3;1-17(2)25-13-11-21(7)30(36,38-25)27(33)28(34)31-14-8-9-23(31)29(35)37-26(18(3)4)20(6)15-22-12-10-19(5)24(32)16-22;1-17(2)20(7)16-21(8)25(19(5)6)35-28(33)23-12-10-11-15-30(23)27(32)26(31)29(34)22(9)13-14-24(36-29)18(3)4;1-16(2)19(7)15-20(8)24(18(5)6)34-27(32)22-11-10-14-29(22)26(31)25(30)28(33)21(9)12-13-23(35-28)17(3)4/h18-28,34,38H,9-17H2,1-8H3;8-10,13-14,21-23,25-27,29,35H,7,11-12,15-20H2,1-6H3;17-26,32,36H,8-16H2,1-7H3;16-20,22-25,34H,10-15H2,1-9H3;15-19,21-24,33H,10-14H2,1-9H3/b;;;21-16+;20-15+/t20-,21-,22-,23+,24+,25?,26+,27+,28+,32-;23-,25-,26+,27?,29+,31+;19-,20-,21-,22+,23+,24-,25?,26+,30-;20-,22-,23+,24?,25?,29-;19-,21-,22+,23?,24+,28-/m11111/s1.
What are the key properties of [(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate?
[(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate has a molecular weight of 2636.66 g/mol, XLogP of 23.38, 47 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 158698803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).