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

C48H63N3O6 — CID 139366517

IUPACN-[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
SMILESCc1ccc(C2CC(OCc3ccccc3)[C@H](OCc3ccccc3)C(C(C)(C)O)O2)cc1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc1
InChIInChI=1S/C48H63N3O6/c1-34-21-26-39(30-40(34)29-36-24-22-35(23-25-36)19-14-20-43(52)50-47(2,3)46(53)49-27-28-51(6)7)41-31-42(55-32-37-15-10-8-11-16-37)44(45(57-41)48(4,5)54)56-33-38-17-12-9-13-18-38/h8-13,15-18,21-26,30,41-42,44-45,54H,14,19-20,27-29,31-33H2,1-7H3,(H,49,53)(H,50,52)/t41?,42?,44-,45?/m0/s1
InChIKeyNLEFJSBTXDUFFS-FRCKOXEISA-N
MW778.05 g/mol
LogP7.25
Rot. Bonds19

About 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

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 (PubChem CID 139366517) has the molecular formula C48H63N3O6 and a molecular weight of 778.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID139366517
Molecular FormulaC48H63N3O6
Molecular Weight778.05 g/mol
Exact Mass777.47
IUPAC NameN-[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
SMILESCc1ccc(C2CC(OCc3ccccc3)[C@H](OCc3ccccc3)C(C(C)(C)O)O2)cc1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc1
InChIInChI=1S/C48H63N3O6/c1-34-21-26-39(30-40(34)29-36-24-22-35(23-25-36)19-14-20-43(52)50-47(2,3)46(53)49-27-28-51(6)7)41-31-42(55-32-37-15-10-8-11-16-37)44(45(57-41)48(4,5)54)56-33-38-17-12-9-13-18-38/h8-13,15-18,21-26,30,41-42,44-45,54H,14,19-20,27-29,31-33H2,1-7H3,(H,49,53)(H,50,52)/t41?,42?,44-,45?/m0/s1
InChIKeyNLEFJSBTXDUFFS-FRCKOXEISA-N
XLogP7.25
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.05
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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-[1-[2-(dimethylamino)ethyl-formylamino]cyclohexyl]-4-[4-[[2-methyl-5-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-propyloxan-2-yl]phenyl]methyl]phenyl]butanamide
CID 155776417
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
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
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
N-[2-[benzyl(methyl)amino]ethyl]-4-[4-[(2-methylphenyl)methyl]phenyl]butanamide
CID 166850502
(2R,3R,4R,5S,6S)-6-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 155754179
2-methyl-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-2-[[(E)-4-[4-[[2-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]phenyl]methyl]phenyl]but-3-enoyl]amino]propanamide
CID 166846121
(2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate
CID 159854935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C2CC(OCc3ccccc3)[C@H](OCc3ccccc3)C(C(C)(C)O)O2)cc1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)NCCN(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is NLEFJSBTXDUFFS-FRCKOXEISA-N. The full InChI is InChI=1S/C48H63N3O6/c1-34-21-26-39(30-40(34)29-36-24-22-35(23-25-36)19-14-20-43(52)50-47(2,3)46(53)49-27-28-51(6)7)41-31-42(55-32-37-15-10-8-11-16-37)44(45(57-41)48(4,5)54)56-33-38-17-12-9-13-18-38/h8-13,15-18,21-26,30,41-42,44-45,54H,14,19-20,27-29,31-33H2,1-7H3,(H,49,53)(H,50,52)/t41?,42?,44-,45?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 778.05 g/mol, XLogP of 7.25, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139366517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).