(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide

C20H28N4O6 — CID 11866365

IUPAC(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H]3CCCNC3=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H28N4O6/c1-11-4-6-12(7-5-11)22-19(29)24-14-9-20(30,10-15(25)16(14)26)18(28)23-13-3-2-8-21-17(13)27/h4-7,13-16,25-26,30H,2-3,8-10H2,1H3,(H,21,27)(H,23,28)(H2,22,24,29)/t13-,14-,15+,16+,20-/m0/s1
InChIKeyGYAOKQVWJZFZGO-FBSOPKPWSA-N
MW420.47 g/mol
LogP-0.87
Rot. Bonds4

About (1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide

(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide (PubChem CID 11866365) has the molecular formula C20H28N4O6 and a molecular weight of 420.47 g/mol. Its IUPAC name is (1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide
PubChem CID11866365
Molecular FormulaC20H28N4O6
Molecular Weight420.47 g/mol
Exact Mass420.20
IUPAC Name(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H]3CCCNC3=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C20H28N4O6/c1-11-4-6-12(7-5-11)22-19(29)24-14-9-20(30,10-15(25)16(14)26)18(28)23-13-3-2-8-21-17(13)27/h4-7,13-16,25-26,30H,2-3,8-10H2,1H3,(H,21,27)(H,23,28)(H2,22,24,29)/t13-,14-,15+,16+,20-/m0/s1
InChIKeyGYAOKQVWJZFZGO-FBSOPKPWSA-N
XLogP-0.87
TPSA160.02 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 5-0.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide (CID 11866365) is (1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide is Cc1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H]3CCCNC3=O)C[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide?
The InChIKey is GYAOKQVWJZFZGO-FBSOPKPWSA-N. The full InChI is InChI=1S/C20H28N4O6/c1-11-4-6-12(7-5-11)22-19(29)24-14-9-20(30,10-15(25)16(14)26)18(28)23-13-3-2-8-21-17(13)27/h4-7,13-16,25-26,30H,2-3,8-10H2,1H3,(H,21,27)(H,23,28)(H2,22,24,29)/t13-,14-,15+,16+,20-/m0/s1.
What are the key properties of (1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide?
(1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 420.47 g/mol, XLogP of -0.87, 4 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S)-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]-N-[(3S)-2-oxopiperidin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11866365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).