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

C21H26N3O8S- — CID 11882539

IUPAC(4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate
SMILESCOc1cc(SC)ccc1C(=O)N[C@@H]1C=C(C(=O)N[C@@H](CCC(=O)[O-])C(N)=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H27N3O8S/c1-32-16-9-11(33-2)3-4-12(16)21(31)24-14-7-10(8-15(25)18(14)28)20(30)23-13(19(22)29)5-6-17(26)27/h3-4,7,9,13-15,18,25,28H,5-6,8H2,1-2H3,(H2,22,29)(H,23,30)(H,24,31)(H,26,27)/p-1/t13-,14+,15+,18+/m0/s1
InChIKeyVVNYBIBUAHURKE-LUXYFRNMSA-M
MW480.52 g/mol
LogP-1.93
Rot. Bonds10

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

(4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate (PubChem CID 11882539) has the molecular formula C21H26N3O8S- and a molecular weight of 480.52 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate
PubChem CID11882539
Molecular FormulaC21H26N3O8S-
Molecular Weight480.52 g/mol
Exact Mass480.14
IUPAC Name(4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate
SMILESCOc1cc(SC)ccc1C(=O)N[C@@H]1C=C(C(=O)N[C@@H](CCC(=O)[O-])C(N)=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H27N3O8S/c1-32-16-9-11(33-2)3-4-12(16)21(31)24-14-7-10(8-15(25)18(14)28)20(30)23-13(19(22)29)5-6-17(26)27/h3-4,7,9,13-15,18,25,28H,5-6,8H2,1-2H3,(H2,22,29)(H,23,30)(H,24,31)(H,26,27)/p-1/t13-,14+,15+,18+/m0/s1
InChIKeyVVNYBIBUAHURKE-LUXYFRNMSA-M
XLogP-1.93
TPSA191.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 5-1.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate?
The IUPAC name of (4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate (CID 11882539) is (4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate.
What is the SMILES notation for (4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate?
The canonical SMILES for (4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate is COc1cc(SC)ccc1C(=O)N[C@@H]1C=C(C(=O)N[C@@H](CCC(=O)[O-])C(N)=O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of (4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate?
The InChIKey is VVNYBIBUAHURKE-LUXYFRNMSA-M. The full InChI is InChI=1S/C21H27N3O8S/c1-32-16-9-11(33-2)3-4-12(16)21(31)24-14-7-10(8-15(25)18(14)28)20(30)23-13(19(22)29)5-6-17(26)27/h3-4,7,9,13-15,18,25,28H,5-6,8H2,1-2H3,(H2,22,29)(H,23,30)(H,24,31)(H,26,27)/p-1/t13-,14+,15+,18+/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate?
(4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate has a molecular weight of 480.52 g/mol, XLogP of -1.93, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(3R,4R,5R)-4,5-dihydroxy-3-[(2-methoxy-4-methylsulfanylbenzoyl)amino]cyclohexene-1-carbonyl]amino]-5-oxopentanoate is sourced from PubChem (CID 11882539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).