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

C21H32N4O6 — CID 11866356

IUPAC(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H32N4O6/c1-11(2)8-14(18(22)28)24-19(29)21(31)9-15(17(27)16(26)10-21)25-20(30)23-13-6-4-12(3)5-7-13/h4-7,11,14-17,26-27,31H,8-10H2,1-3H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t14-,15+,16-,17-,21+/m1/s1
InChIKeyNXXDPPXTACSKNZ-JUEKAOKDSA-N
MW436.51 g/mol
LogP-0.25
Rot. Bonds7

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

(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 11866356) has the molecular formula C21H32N4O6 and a molecular weight of 436.51 g/mol. Its IUPAC name is (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
PubChem CID11866356
Molecular FormulaC21H32N4O6
Molecular Weight436.51 g/mol
Exact Mass436.23
IUPAC Name(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H32N4O6/c1-11(2)8-14(18(22)28)24-19(29)21(31)9-15(17(27)16(26)10-21)25-20(30)23-13-6-4-12(3)5-7-13/h4-7,11,14-17,26-27,31H,8-10H2,1-3H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t14-,15+,16-,17-,21+/m1/s1
InChIKeyNXXDPPXTACSKNZ-JUEKAOKDSA-N
XLogP-0.25
TPSA174.01 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 5-0.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide (CID 11866356) is (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide is Cc1ccc(NC(=O)N[C@H]2C[C@@](O)(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is NXXDPPXTACSKNZ-JUEKAOKDSA-N. The full InChI is InChI=1S/C21H32N4O6/c1-11(2)8-14(18(22)28)24-19(29)21(31)9-15(17(27)16(26)10-21)25-20(30)23-13-6-4-12(3)5-7-13/h4-7,11,14-17,26-27,31H,8-10H2,1-3H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t14-,15+,16-,17-,21+/m1/s1.
What are the key properties of (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
(1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 436.51 g/mol, XLogP of -0.25, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S)-N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 11866356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).