(2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide

C25H30ClN5O5 — CID 118945230

IUPAC(2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide
SMILESCNC(=O)[C@H](CCO)n1c(=O)nc(Nc2ccc(OC(C)C)c(C)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H30ClN5O5/c1-15(2)36-21-10-9-19(13-16(21)3)28-23-29-24(34)31(20(11-12-32)22(33)27-4)25(35)30(23)14-17-5-7-18(26)8-6-17/h5-10,13,15,20,32H,11-12,14H2,1-4H3,(H,27,33)(H,28,29,34)/t20-/m0/s1
InChIKeySDMQVIYNMIHBOF-FQEVSTJZSA-N
MW516.00 g/mol
LogP2.62
Rot. Bonds10

About (2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide

(2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide (PubChem CID 118945230) has the molecular formula C25H30ClN5O5 and a molecular weight of 516.00 g/mol. Its IUPAC name is (2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide
PubChem CID118945230
Molecular FormulaC25H30ClN5O5
Molecular Weight516.00 g/mol
Exact Mass515.19
IUPAC Name(2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide
SMILESCNC(=O)[C@H](CCO)n1c(=O)nc(Nc2ccc(OC(C)C)c(C)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H30ClN5O5/c1-15(2)36-21-10-9-19(13-16(21)3)28-23-29-24(34)31(20(11-12-32)22(33)27-4)25(35)30(23)14-17-5-7-18(26)8-6-17/h5-10,13,15,20,32H,11-12,14H2,1-4H3,(H,27,33)(H,28,29,34)/t20-/m0/s1
InChIKeySDMQVIYNMIHBOF-FQEVSTJZSA-N
XLogP2.62
TPSA127.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.00
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide?
The IUPAC name of (2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide (CID 118945230) is (2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide.
What is the SMILES notation for (2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide?
The canonical SMILES for (2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide is CNC(=O)[C@H](CCO)n1c(=O)nc(Nc2ccc(OC(C)C)c(C)c2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of (2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide?
The InChIKey is SDMQVIYNMIHBOF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30ClN5O5/c1-15(2)36-21-10-9-19(13-16(21)3)28-23-29-24(34)31(20(11-12-32)22(33)27-4)25(35)30(23)14-17-5-7-18(26)8-6-17/h5-10,13,15,20,32H,11-12,14H2,1-4H3,(H,27,33)(H,28,29,34)/t20-/m0/s1.
What are the key properties of (2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide?
(2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide has a molecular weight of 516.00 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-4-hydroxy-N-methylbutanamide is sourced from PubChem (CID 118945230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).