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

C18H26N4O6 — CID 11866353

IUPAC(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxopropan-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](C)C(N)=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H26N4O6/c1-9-3-5-11(6-4-9)21-17(27)22-12-7-18(28,8-13(23)14(12)24)16(26)20-10(2)15(19)25/h3-6,10,12-14,23-24,28H,7-8H2,1-2H3,(H2,19,25)(H,20,26)(H2,21,22,27)/t10-,12+,13-,14-,18+/m1/s1
InChIKeyHDNZXHPGJIKYQD-PWFODCCWSA-N
MW394.43 g/mol
LogP-1.28
Rot. Bonds5

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

(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 11866353) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxopropan-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-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
PubChem CID11866353
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Name(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxopropan-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](C)C(N)=O)C[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H26N4O6/c1-9-3-5-11(6-4-9)21-17(27)22-12-7-18(28,8-13(23)14(12)24)16(26)20-10(2)15(19)25/h3-6,10,12-14,23-24,28H,7-8H2,1-2H3,(H2,19,25)(H,20,26)(H2,21,22,27)/t10-,12+,13-,14-,18+/m1/s1
InChIKeyHDNZXHPGJIKYQD-PWFODCCWSA-N
XLogP-1.28
TPSA174.01 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 5-1.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxopropan-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-1-oxopropan-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-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide (CID 11866353) is (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxopropan-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-1-oxopropan-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-1-oxopropan-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](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-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is HDNZXHPGJIKYQD-PWFODCCWSA-N. The full InChI is InChI=1S/C18H26N4O6/c1-9-3-5-11(6-4-9)21-17(27)22-12-7-18(28,8-13(23)14(12)24)16(26)20-10(2)15(19)25/h3-6,10,12-14,23-24,28H,7-8H2,1-2H3,(H2,19,25)(H,20,26)(H2,21,22,27)/t10-,12+,13-,14-,18+/m1/s1.
What are the key properties of (1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
(1S,3R,4R,5S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 394.43 g/mol, XLogP of -1.28, 5 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-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 11866353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).