(2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide

C33H52N2O6S2 — CID 15708159

IUPAC(2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide
SMILESCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)CC)C(=O)N[C@@H](CC(C)C)C(O)C(O)CSC(C)C
InChIInChI=1S/C33H52N2O6S2/c1-7-9-17-28(33(39)35-29(18-22(3)4)31(37)30(36)20-42-23(5)6)34-32(38)26(21-43(40,41)8-2)19-25-15-12-14-24-13-10-11-16-27(24)25/h10-16,22-23,26,28-31,36-37H,7-9,17-21H2,1-6H3,(H,34,38)(H,35,39)/t26-,28+,29+,30?,31?/m1/s1
InChIKeyAKLCOEMRPVTXMB-RJWNYFPXSA-N
MW636.92 g/mol
LogP4.50
Rot. Bonds19

About (2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide

(2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide (PubChem CID 15708159) has the molecular formula C33H52N2O6S2 and a molecular weight of 636.92 g/mol. Its IUPAC name is (2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide
PubChem CID15708159
Molecular FormulaC33H52N2O6S2
Molecular Weight636.92 g/mol
Exact Mass636.33
IUPAC Name(2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide
SMILESCCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)CC)C(=O)N[C@@H](CC(C)C)C(O)C(O)CSC(C)C
InChIInChI=1S/C33H52N2O6S2/c1-7-9-17-28(33(39)35-29(18-22(3)4)31(37)30(36)20-42-23(5)6)34-32(38)26(21-43(40,41)8-2)19-25-15-12-14-24-13-10-11-16-27(24)25/h10-16,22-23,26,28-31,36-37H,7-9,17-21H2,1-6H3,(H,34,38)(H,35,39)/t26-,28+,29+,30?,31?/m1/s1
InChIKeyAKLCOEMRPVTXMB-RJWNYFPXSA-N
XLogP4.50
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.92
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide
CID 20786756
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 14073091
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
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429274
[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
(3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride
CID 70460039
[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
3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70459433
(3S,4S)-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70459771
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70044024
tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041703

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide?
The IUPAC name of (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) is (2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide?
The canonical SMILES for (2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide is CCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)CC)C(=O)N[C@@H](CC(C)C)C(O)C(O)CSC(C)C.
What is the InChIKey of (2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide?
The InChIKey is AKLCOEMRPVTXMB-RJWNYFPXSA-N. The full InChI is InChI=1S/C33H52N2O6S2/c1-7-9-17-28(33(39)35-29(18-22(3)4)31(37)30(36)20-42-23(5)6)34-32(38)26(21-43(40,41)8-2)19-25-15-12-14-24-13-10-11-16-27(24)25/h10-16,22-23,26,28-31,36-37H,7-9,17-21H2,1-6H3,(H,34,38)(H,35,39)/t26-,28+,29+,30?,31?/m1/s1.
What are the key properties of (2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide?
(2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide has a molecular weight of 636.92 g/mol, XLogP of 4.50, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide is sourced from PubChem (CID 15708159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).