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

C24H30N4O7 — CID 5019984

IUPACN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)NC2CC(O)(C(=O)NC(Cc3ccc(O)cc3)C(N)=O)CC(O)C2O)cc1
InChIInChI=1S/C24H30N4O7/c1-13-2-6-15(7-3-13)26-23(34)28-18-11-24(35,12-19(30)20(18)31)22(33)27-17(21(25)32)10-14-4-8-16(29)9-5-14/h2-9,17-20,29-31,35H,10-12H2,1H3,(H2,25,32)(H,27,33)(H2,26,28,34)
InChIKeyCNMMITYKYLSNIE-UHFFFAOYSA-N
MW486.53 g/mol
LogP-0.35
Rot. Bonds7

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

N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide (PubChem CID 5019984) has the molecular formula C24H30N4O7 and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
PubChem CID5019984
Molecular FormulaC24H30N4O7
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)NC2CC(O)(C(=O)NC(Cc3ccc(O)cc3)C(N)=O)CC(O)C2O)cc1
InChIInChI=1S/C24H30N4O7/c1-13-2-6-15(7-3-13)26-23(34)28-18-11-24(35,12-19(30)20(18)31)22(33)27-17(21(25)32)10-14-4-8-16(29)9-5-14/h2-9,17-20,29-31,35H,10-12H2,1H3,(H2,25,32)(H,27,33)(H2,26,28,34)
InChIKeyCNMMITYKYLSNIE-UHFFFAOYSA-N
XLogP-0.35
TPSA194.24 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 5-0.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide (CID 5019984) is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide is Cc1ccc(NC(=O)NC2CC(O)(C(=O)NC(Cc3ccc(O)cc3)C(N)=O)CC(O)C2O)cc1.
What is the InChIKey of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
The InChIKey is CNMMITYKYLSNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O7/c1-13-2-6-15(7-3-13)26-23(34)28-18-11-24(35,12-19(30)20(18)31)22(33)27-17(21(25)32)10-14-4-8-16(29)9-5-14/h2-9,17-20,29-31,35H,10-12H2,1H3,(H2,25,32)(H,27,33)(H2,26,28,34).
What are the key properties of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide?
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide has a molecular weight of 486.53 g/mol, XLogP of -0.35, 7 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-1,3,4-trihydroxy-5-[(4-methylphenyl)carbamoylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 5019984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).