(2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide

C37H53N5O6S2 — CID 142241340

IUPAC(2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide
SMILESCSCC[C@H](NS(=O)(=O)c1cccc2cccnc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C37H53N5O6S2/c1-24(2)20-30(32(43)22-26(5)35(44)41-31(21-25(3)4)36(45)39-23-27-12-8-7-9-13-27)40-37(46)29(17-19-49-6)42-50(47,48)33-16-10-14-28-15-11-18-38-34(28)33/h7-16,18,24-26,29-32,42-43H,17,19-23H2,1-6H3,(H,39,45)(H,40,46)(H,41,44)/t26-,29+,30+,31+,32+/m1/s1
InChIKeyZCNLEVKRJCBRFO-LVKPSMPKSA-N
MW727.99 g/mol
LogP4.40
Rot. Bonds20

About (2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide

(2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide (PubChem CID 142241340) has the molecular formula C37H53N5O6S2 and a molecular weight of 727.99 g/mol. Its IUPAC name is (2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide.

Molecular Properties

Compound Name(2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide
PubChem CID142241340
Molecular FormulaC37H53N5O6S2
Molecular Weight727.99 g/mol
Exact Mass727.34
IUPAC Name(2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide
SMILESCSCC[C@H](NS(=O)(=O)c1cccc2cccnc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C37H53N5O6S2/c1-24(2)20-30(32(43)22-26(5)35(44)41-31(21-25(3)4)36(45)39-23-27-12-8-7-9-13-27)40-37(46)29(17-19-49-6)42-50(47,48)33-16-10-14-28-15-11-18-38-34(28)33/h7-16,18,24-26,29-32,42-43H,17,19-23H2,1-6H3,(H,39,45)(H,40,46)(H,41,44)/t26-,29+,30+,31+,32+/m1/s1
InChIKeyZCNLEVKRJCBRFO-LVKPSMPKSA-N
XLogP4.40
TPSA166.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.99
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid
CID 24861288
(2R)-2-[[1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanylbutanoic acid
CID 10345862
tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane
CID 142241106
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2R,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S,3S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 160888755
(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide
CID 92708584
N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950534
tert-butyl N-[(2S)-1-[[1-[[(4S)-7-[[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,9-dimethyldecan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10078868
furan-2-ylmethyl N-[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 58730312
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-4-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;bis(pyridin-4-ylmethyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate)
CID 159421137
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 46206065
[(2S)-1-[[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67560279
[(1R)-1-amino-3-methylbutyl]boronic acid;(2S)-2-aminopropanoic acid;(2S)-3-naphthalen-1-yl-2-(quinolin-8-ylsulfonylamino)propanoic acid
CID 20676067

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide?
The IUPAC name of (2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide (CID 142241340) is (2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide.
What is the SMILES notation for (2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide?
The canonical SMILES for (2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide is CSCC[C@H](NS(=O)(=O)c1cccc2cccnc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of (2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide?
The InChIKey is ZCNLEVKRJCBRFO-LVKPSMPKSA-N. The full InChI is InChI=1S/C37H53N5O6S2/c1-24(2)20-30(32(43)22-26(5)35(44)41-31(21-25(3)4)36(45)39-23-27-12-8-7-9-13-27)40-37(46)29(17-19-49-6)42-50(47,48)33-16-10-14-28-15-11-18-38-34(28)33/h7-16,18,24-26,29-32,42-43H,17,19-23H2,1-6H3,(H,39,45)(H,40,46)(H,41,44)/t26-,29+,30+,31+,32+/m1/s1.
What are the key properties of (2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide?
(2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide has a molecular weight of 727.99 g/mol, XLogP of 4.40, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-N-[(2S)-1-(benzylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxy-2,7-dimethyl-5-[[(2S)-4-methylsulfanyl-2-(quinolin-8-ylsulfonylamino)butanoyl]amino]octanamide is sourced from PubChem (CID 142241340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).