2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide

C58H71N3O8 — CID 139389913

IUPAC2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1ccc([C@]23OC[C@](C(C)(C)O)(O2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]3OCc2ccccc2)cc1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCCN2CCCC2)cc1
InChIInChI=1S/C58H71N3O8/c1-42-26-31-49(37-48(42)36-44-29-27-43(28-30-44)24-17-25-50(62)60-55(2,3)54(63)59-32-35-61-33-15-16-34-61)58-53(67-40-47-22-13-8-14-23-47)51(65-38-45-18-9-6-10-19-45)52(66-39-46-20-11-7-12-21-46)57(69-58,41-68-58)56(4,5)64/h6-14,18-23,26-31,37,51-53,64H,15-17,24-25,32-36,38-41H2,1-5H3,(H,59,63)(H,60,62)/t51-,52-,53+,57-,58-/m0/s1
InChIKeyRDPPAYIBQUCPEL-WNGMQFRKSA-N
MW938.22 g/mol
LogP8.49
Rot. Bonds22

About 2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide

2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 139389913) has the molecular formula C58H71N3O8 and a molecular weight of 938.22 g/mol. Its IUPAC name is 2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID139389913
Molecular FormulaC58H71N3O8
Molecular Weight938.22 g/mol
Exact Mass937.52
IUPAC Name2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1ccc([C@]23OC[C@](C(C)(C)O)(O2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]3OCc2ccccc2)cc1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCCN2CCCC2)cc1
InChIInChI=1S/C58H71N3O8/c1-42-26-31-49(37-48(42)36-44-29-27-43(28-30-44)24-17-25-50(62)60-55(2,3)54(63)59-32-35-61-33-15-16-34-61)58-53(67-40-47-22-13-8-14-23-47)51(65-38-45-18-9-6-10-19-45)52(66-39-46-20-11-7-12-21-46)57(69-58,41-68-58)56(4,5)64/h6-14,18-23,26-31,37,51-53,64H,15-17,24-25,32-36,38-41H2,1-5H3,(H,59,63)(H,60,62)/t51-,52-,53+,57-,58-/m0/s1
InChIKeyRDPPAYIBQUCPEL-WNGMQFRKSA-N
XLogP8.49
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.22
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
CID 139366337
N-[2-(dimethylamino)ethyl]-1-[5-[4-[[5-[(1R,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2-methyl-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-2-oxopentyl]cyclopentane-1-carboxamide
CID 158199303
2-[(1S,2S,3S,4R,5S)-2,4-diacetyloxy-5-[3-[[4-[4-[[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]-4-oxobutyl]phenyl]methyl]-4-methylphenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-3-yl]acetic acid
CID 155351668
N-[2-(dimethylamino)ethyl]-2-[4-[4-[[5-[(5S)-6-(2-hydroxypropan-2-yl)-4,5-bis(phenylmethoxy)oxan-2-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methylpropanamide
CID 139366517
(2S)-N-[2-(dimethylamino)ethyl]-1-[4-[4-[[2-methyl-5-[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]phenyl]methyl]phenyl]butanoyl]azetidine-2-carboxamide
CID 139388628
4-[4-[[5-[(1S,2S,5R)-2,3-dihydroxy-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 155372226
2-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
CID 166846135
1-[5-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanone
CID 144812569
2-[4-[4-[[5-[(2S,6R)-3,5-dihydroxy-6-methylsulfanyloxan-2-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]propanamide
CID 166846012
2-methyl-N-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
CID 166846080
N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfonyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
CID 90178410
(1S,2S,3S,4R,5S)-5-[3-[(4-butylphenyl)methyl]-4-methylphenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 176777245

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 139389913) is 2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide is Cc1ccc([C@]23OC[C@](C(C)(C)O)(O2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]3OCc2ccccc2)cc1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCCN2CCCC2)cc1.
What is the InChIKey of 2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is RDPPAYIBQUCPEL-WNGMQFRKSA-N. The full InChI is InChI=1S/C58H71N3O8/c1-42-26-31-49(37-48(42)36-44-29-27-43(28-30-44)24-17-25-50(62)60-55(2,3)54(63)59-32-35-61-33-15-16-34-61)58-53(67-40-47-22-13-8-14-23-47)51(65-38-45-18-9-6-10-19-45)52(66-39-46-20-11-7-12-21-46)57(69-58,41-68-58)56(4,5)64/h6-14,18-23,26-31,37,51-53,64H,15-17,24-25,32-36,38-41H2,1-5H3,(H,59,63)(H,60,62)/t51-,52-,53+,57-,58-/m0/s1.
What are the key properties of 2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide?
2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 938.22 g/mol, XLogP of 8.49, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-[(1S,2S,3S,4R,5S)-1-(2-hydroxypropan-2-yl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-5-yl]-2-methylphenyl]methyl]phenyl]butanoylamino]-2-methyl-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 139389913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).