(4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid

C22H28N2O9S — CID 11880099

IUPAC(4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)[C@H](CCC(=O)O)NC(=O)C1=C[C@@H](NC(=O)c2ccc(SC)cc2OC)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C22H28N2O9S/c1-32-17-10-12(34-3)4-5-13(17)21(30)24-15-8-11(9-16(25)19(15)28)20(29)23-14(22(31)33-2)6-7-18(26)27/h4-5,8,10,14-16,19,25,28H,6-7,9H2,1-3H3,(H,23,29)(H,24,30)(H,26,27)/t14-,15+,16+,19+/m0/s1
InChIKeyFYJTUXOYQVCJEY-WFXMFSGNSA-N
MW496.54 g/mol
LogP0.09
Rot. Bonds10

About (4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid

(4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 11880099) has the molecular formula C22H28N2O9S and a molecular weight of 496.54 g/mol. Its IUPAC name is (4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID11880099
Molecular FormulaC22H28N2O9S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC Name(4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)[C@H](CCC(=O)O)NC(=O)C1=C[C@@H](NC(=O)c2ccc(SC)cc2OC)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C22H28N2O9S/c1-32-17-10-12(34-3)4-5-13(17)21(30)24-15-8-11(9-16(25)19(15)28)20(29)23-14(22(31)33-2)6-7-18(26)27/h4-5,8,10,14-16,19,25,28H,6-7,9H2,1-3H3,(H,23,29)(H,24,30)(H,26,27)/t14-,15+,16+,19+/m0/s1
InChIKeyFYJTUXOYQVCJEY-WFXMFSGNSA-N
XLogP0.09
TPSA171.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid (CID 11880099) is (4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)[C@H](CCC(=O)O)NC(=O)C1=C[C@@H](NC(=O)c2ccc(SC)cc2OC)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is FYJTUXOYQVCJEY-WFXMFSGNSA-N. The full InChI is InChI=1S/C22H28N2O9S/c1-32-17-10-12(34-3)4-5-13(17)21(30)24-15-8-11(9-16(25)19(15)28)20(29)23-14(22(31)33-2)6-7-18(26)27/h4-5,8,10,14-16,19,25,28H,6-7,9H2,1-3H3,(H,23,29)(H,24,30)(H,26,27)/t14-,15+,16+,19+/m0/s1.
What are the key properties of (4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid?
(4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 496.54 g/mol, XLogP of 0.09, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 11880099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).