N-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide

C31H36N4O4S — CID 142194990

IUPACN-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide
SMILESCc1ccccc1CN(C=O)C1(C)CN(C(=O)C(O)C(Cc2ccccc2)NC(=O)NCc2ccccc2)CS1
InChIInChI=1S/C31H36N4O4S/c1-23-11-9-10-16-26(23)19-35(21-36)31(2)20-34(22-40-31)29(38)28(37)27(17-24-12-5-3-6-13-24)33-30(39)32-18-25-14-7-4-8-15-25/h3-16,21,27-28,37H,17-20,22H2,1-2H3,(H2,32,33,39)
InChIKeyPLMVQVGQLNQFPR-UHFFFAOYSA-N
MW560.72 g/mol
LogP3.67
Rot. Bonds11

About N-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide

N-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide (PubChem CID 142194990) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide.

Molecular Properties

Compound NameN-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide
PubChem CID142194990
Molecular FormulaC31H36N4O4S
Molecular Weight560.72 g/mol
Exact Mass560.25
IUPAC NameN-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide
SMILESCc1ccccc1CN(C=O)C1(C)CN(C(=O)C(O)C(Cc2ccccc2)NC(=O)NCc2ccccc2)CS1
InChIInChI=1S/C31H36N4O4S/c1-23-11-9-10-16-26(23)19-35(21-36)31(2)20-34(22-40-31)29(38)28(37)27(17-24-12-5-3-6-13-24)33-30(39)32-18-25-14-7-4-8-15-25/h3-16,21,27-28,37H,17-20,22H2,1-2H3,(H2,32,33,39)
InChIKeyPLMVQVGQLNQFPR-UHFFFAOYSA-N
XLogP3.67
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide?
The IUPAC name of N-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide (CID 142194990) is N-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide.
What is the SMILES notation for N-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide?
The canonical SMILES for N-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide is Cc1ccccc1CN(C=O)C1(C)CN(C(=O)C(O)C(Cc2ccccc2)NC(=O)NCc2ccccc2)CS1.
What is the InChIKey of N-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide?
The InChIKey is PLMVQVGQLNQFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-23-11-9-10-16-26(23)19-35(21-36)31(2)20-34(22-40-31)29(38)28(37)27(17-24-12-5-3-6-13-24)33-30(39)32-18-25-14-7-4-8-15-25/h3-16,21,27-28,37H,17-20,22H2,1-2H3,(H2,32,33,39).
What are the key properties of N-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide?
N-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide has a molecular weight of 560.72 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(benzylcarbamoylamino)-2-hydroxy-4-phenylbutanoyl]-5-methyl-1,3-thiazolidin-5-yl]-N-[(2-methylphenyl)methyl]formamide is sourced from PubChem (CID 142194990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).