[1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate

C41H63N3O10S — CID 70041786

IUPAC[1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate
SMILESCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)CC(C)(OC)OC(C)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN1CCOCC1
InChIInChI=1S/C41H63N3O10S/c1-5-6-19-35(40(49)43-36(24-30-13-8-7-9-14-30)38(47)37(46)26-44-20-22-53-23-21-44)42-39(48)33(25-32-17-12-16-31-15-10-11-18-34(31)32)27-55(50,51)28-41(3,52-4)54-29(2)45/h10-12,15-18,30,33,35-38,46-47H,5-9,13-14,19-28H2,1-4H3,(H,42,48)(H,43,49)/t33-,35+,36+,37+,38-,41?/m1/s1
InChIKeyFLJMZVFGPPZECC-MSMRYJDTSA-N
MW790.03 g/mol
LogP3.52
Rot. Bonds21

About [1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate

[1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate (PubChem CID 70041786) has the molecular formula C41H63N3O10S and a molecular weight of 790.03 g/mol. Its IUPAC name is [1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate
PubChem CID70041786
Molecular FormulaC41H63N3O10S
Molecular Weight790.03 g/mol
Exact Mass789.42
IUPAC Name[1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate
SMILESCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)CC(C)(OC)OC(C)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN1CCOCC1
InChIInChI=1S/C41H63N3O10S/c1-5-6-19-35(40(49)43-36(24-30-13-8-7-9-14-30)38(47)37(46)26-44-20-22-53-23-21-44)42-39(48)33(25-32-17-12-16-31-15-10-11-18-34(31)32)27-55(50,51)28-41(3,52-4)54-29(2)45/h10-12,15-18,30,33,35-38,46-47H,5-9,13-14,19-28H2,1-4H3,(H,42,48)(H,43,49)/t33-,35+,36+,37+,38-,41?/m1/s1
InChIKeyFLJMZVFGPPZECC-MSMRYJDTSA-N
XLogP3.52
TPSA180.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.03
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate with MolForge

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Related Compounds

[2-acetyloxy-3-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonylpropyl] propanoate
CID 70041284
(2S)-N-[(2S,3R,4S)-1-cyclohexyl-5-[ethyl(2-hydroxyethyl)amino]-3,4-dihydroxypentan-2-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide
CID 10009856
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-2,3-dihydroxy-6-methyl-1-morpholin-4-ylheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 10417239
(2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide
CID 15708159
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70044024
2-(tert-butylsulfonylmethyl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylpropanamide
CID 10101079
(2S)-2-[[(2S)-2-benzyl-3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]propanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]pent-4-ynamide
CID 15279659
tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041614
(2S)-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-6-(methylcarbamothioylamino)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide
CID 14861514
tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041703
(2S)-2-benzyl-N-[(2R)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide
CID 67817411
(2S)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide
CID 67815725

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate?
The IUPAC name of [1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate (CID 70041786) is [1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate.
What is the SMILES notation for [1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate?
The canonical SMILES for [1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate is CCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)CC(C)(OC)OC(C)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN1CCOCC1.
What is the InChIKey of [1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate?
The InChIKey is FLJMZVFGPPZECC-MSMRYJDTSA-N. The full InChI is InChI=1S/C41H63N3O10S/c1-5-6-19-35(40(49)43-36(24-30-13-8-7-9-14-30)38(47)37(46)26-44-20-22-53-23-21-44)42-39(48)33(25-32-17-12-16-31-15-10-11-18-34(31)32)27-55(50,51)28-41(3,52-4)54-29(2)45/h10-12,15-18,30,33,35-38,46-47H,5-9,13-14,19-28H2,1-4H3,(H,42,48)(H,43,49)/t33-,35+,36+,37+,38-,41?/m1/s1.
What are the key properties of [1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate?
[1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate has a molecular weight of 790.03 g/mol, XLogP of 3.52, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-3-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-5-morpholin-4-ylpentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(naphthalen-1-ylmethyl)-3-oxopropyl]sulfonyl-2-methoxypropan-2-yl] acetate is sourced from PubChem (CID 70041786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).