N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide

C32H44N2O6S — CID 166850122

IUPACN-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide
SMILESCS#CC1O[C@@H](c2ccc(C)c(Cc3ccc(COCCC(=O)NCCN(C)CC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H44N2O6S/c1-21-4-11-25(32-31(38)30(37)29(36)27(40-32)20-41-3)17-26(21)16-22-5-9-24(10-6-22)19-39-15-12-28(35)33-13-14-34(2)18-23-7-8-23/h4-6,9-11,17,23,27,29-32,36-38H,7-8,12-16,18-19H2,1-3H3,(H,33,35)/t27?,29-,30+,31-,32+/m1/s1
InChIKeyHUJIYJJFQOKJAK-DXAXXLNGSA-N
MW584.78 g/mol
LogP2.80
Rot. Bonds13

About N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide

N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide (PubChem CID 166850122) has the molecular formula C32H44N2O6S and a molecular weight of 584.78 g/mol. Its IUPAC name is N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide.

Molecular Properties

Compound NameN-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide
PubChem CID166850122
Molecular FormulaC32H44N2O6S
Molecular Weight584.78 g/mol
Exact Mass584.29
IUPAC NameN-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide
SMILESCS#CC1O[C@@H](c2ccc(C)c(Cc3ccc(COCCC(=O)NCCN(C)CC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H44N2O6S/c1-21-4-11-25(32-31(38)30(37)29(36)27(40-32)20-41-3)17-26(21)16-22-5-9-24(10-6-22)19-39-15-12-28(35)33-13-14-34(2)18-23-7-8-23/h4-6,9-11,17,23,27,29-32,36-38H,7-8,12-16,18-19H2,1-3H3,(H,33,35)/t27?,29-,30+,31-,32+/m1/s1
InChIKeyHUJIYJJFQOKJAK-DXAXXLNGSA-N
XLogP2.80
TPSA111.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.78
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide with MolForge

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Related Compounds

N-[2-[methyl(prop-2-ynyl)amino]ethyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenoxy]butanamide
CID 166850424
(E)-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pent-4-enamide
CID 169294152
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
(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
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
ethyl 3-[[4-[[2-methyl-5-[(3S,4R,5S,6R)-3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]methoxy]propanoate
CID 166846001
N-[2-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]ethyl]cyclopentanecarboxamide
CID 133081852
N-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]butanamide
CID 133081859
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
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
(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;carbonyl difluoride
CID 157414922
(2S,3R,4R,5S,6R)-2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 143419862

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide?
The IUPAC name of N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide (CID 166850122) is N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide.
What is the SMILES notation for N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide?
The canonical SMILES for N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide is CS#CC1O[C@@H](c2ccc(C)c(Cc3ccc(COCCC(=O)NCCN(C)CC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide?
The InChIKey is HUJIYJJFQOKJAK-DXAXXLNGSA-N. The full InChI is InChI=1S/C32H44N2O6S/c1-21-4-11-25(32-31(38)30(37)29(36)27(40-32)20-41-3)17-26(21)16-22-5-9-24(10-6-22)19-39-15-12-28(35)33-13-14-34(2)18-23-7-8-23/h4-6,9-11,17,23,27,29-32,36-38H,7-8,12-16,18-19H2,1-3H3,(H,33,35)/t27?,29-,30+,31-,32+/m1/s1.
What are the key properties of N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide?
N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide has a molecular weight of 584.78 g/mol, XLogP of 2.80, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropylmethyl(methyl)amino]ethyl]-3-[[4-[[2-methyl-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-[(methyl-λ4-sulfanylidyne)methyl]oxan-2-yl]phenyl]methyl]phenyl]methoxy]propanamide is sourced from PubChem (CID 166850122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).