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

C35H50N4O6S — CID 166846012

IUPAC2-[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
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN4CCN(C)C(=O)C4)cc3)c2)C(O)CC1O
InChIInChI=1S/C35H50N4O6S/c1-23-9-14-26(32-28(40)21-29(41)33(45-32)46-5)20-27(23)19-25-12-10-24(11-13-25)7-6-8-30(42)37-35(2,3)34(44)36-15-16-39-18-17-38(4)31(43)22-39/h9-14,20,28-29,32-33,40-41H,6-8,15-19,21-22H2,1-5H3,(H,36,44)(H,37,42)/t28?,29?,32-,33+/m0/s1
InChIKeyKZIUNXKGUBMSIL-LSQCELRFSA-N
MW654.87 g/mol
LogP2.57
Rot. Bonds13

About 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

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 (PubChem CID 166846012) has the molecular formula C35H50N4O6S and a molecular weight of 654.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166846012
Molecular FormulaC35H50N4O6S
Molecular Weight654.87 g/mol
Exact Mass654.35
IUPAC Name2-[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
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN4CCN(C)C(=O)C4)cc3)c2)C(O)CC1O
InChIInChI=1S/C35H50N4O6S/c1-23-9-14-26(32-28(40)21-29(41)33(45-32)46-5)20-27(23)19-25-12-10-24(11-13-25)7-6-8-30(42)37-35(2,3)34(44)36-15-16-39-18-17-38(4)31(43)22-39/h9-14,20,28-29,32-33,40-41H,6-8,15-19,21-22H2,1-5H3,(H,36,44)(H,37,42)/t28?,29?,32-,33+/m0/s1
InChIKeyKZIUNXKGUBMSIL-LSQCELRFSA-N
XLogP2.57
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.87
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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]-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
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
N-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
CID 133081857
2,2-dimethyl-3-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]-N-piperidin-4-ylpropanamide
CID 133081866
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
1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea
CID 133081788
N-[2-[2-[cyclopropyl(methyl)amino]ethylamino]-2-oxoethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanamide
CID 170392454
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
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
(E)-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-6-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]hex-5-enamide
CID 166850355

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)NCCN4CCN(C)C(=O)C4)cc3)c2)C(O)CC1O.
What is the InChIKey of 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?
The InChIKey is KZIUNXKGUBMSIL-LSQCELRFSA-N. The full InChI is InChI=1S/C35H50N4O6S/c1-23-9-14-26(32-28(40)21-29(41)33(45-32)46-5)20-27(23)19-25-12-10-24(11-13-25)7-6-8-30(42)37-35(2,3)34(44)36-15-16-39-18-17-38(4)31(43)22-39/h9-14,20,28-29,32-33,40-41H,6-8,15-19,21-22H2,1-5H3,(H,36,44)(H,37,42)/t28?,29?,32-,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 654.87 g/mol, XLogP of 2.57, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166846012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).