(3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid

C25H29ClN4O5 — CID 118945023

IUPAC(3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
SMILESCC[C@H](CC(=O)O)n1c(=O)nc(Nc2ccc(OC(C)C)c(C)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H29ClN4O5/c1-5-20(13-22(31)32)30-24(33)28-23(27-19-10-11-21(16(4)12-19)35-15(2)3)29(25(30)34)14-17-6-8-18(26)9-7-17/h6-12,15,20H,5,13-14H2,1-4H3,(H,31,32)(H,27,28,33)/t20-/m1/s1
InChIKeyFIZQOCDTURVMEW-HXUWFJFHSA-N
MW500.98 g/mol
LogP4.37
Rot. Bonds10

About (3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid

(3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid (PubChem CID 118945023) has the molecular formula C25H29ClN4O5 and a molecular weight of 500.98 g/mol. Its IUPAC name is (3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
PubChem CID118945023
Molecular FormulaC25H29ClN4O5
Molecular Weight500.98 g/mol
Exact Mass500.18
IUPAC Name(3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
SMILESCC[C@H](CC(=O)O)n1c(=O)nc(Nc2ccc(OC(C)C)c(C)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H29ClN4O5/c1-5-20(13-22(31)32)30-24(33)28-23(27-19-10-11-21(16(4)12-19)35-15(2)3)29(25(30)34)14-17-6-8-18(26)9-7-17/h6-12,15,20H,5,13-14H2,1-4H3,(H,31,32)(H,27,28,33)/t20-/m1/s1
InChIKeyFIZQOCDTURVMEW-HXUWFJFHSA-N
XLogP4.37
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.98
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid?
The IUPAC name of (3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid (CID 118945023) is (3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid.
What is the SMILES notation for (3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid?
The canonical SMILES for (3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid is CC[C@H](CC(=O)O)n1c(=O)nc(Nc2ccc(OC(C)C)c(C)c2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of (3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid?
The InChIKey is FIZQOCDTURVMEW-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29ClN4O5/c1-5-20(13-22(31)32)30-24(33)28-23(27-19-10-11-21(16(4)12-19)35-15(2)3)29(25(30)34)14-17-6-8-18(26)9-7-17/h6-12,15,20H,5,13-14H2,1-4H3,(H,31,32)(H,27,28,33)/t20-/m1/s1.
What are the key properties of (3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid?
(3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid has a molecular weight of 500.98 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid is sourced from PubChem (CID 118945023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).