(2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide

C31H32N4O3S — CID 98272967

IUPAC(2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide
SMILESCC[C@@H](Sc1nc(-c2ccc(C)cc2)nc2c1Cc1c(CO)cnc(C)c1O2)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C31H32N4O3S/c1-6-26(29(37)33-25-13-18(3)7-10-19(25)4)39-31-24-14-23-22(16-36)15-32-20(5)27(23)38-30(24)34-28(35-31)21-11-8-17(2)9-12-21/h7-13,15,26,36H,6,14,16H2,1-5H3,(H,33,37)/t26-/m1/s1
InChIKeyKIUNIXBNZOCLOS-AREMUKBSSA-N
MW540.69 g/mol
LogP6.47
Rot. Bonds7

About (2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide

(2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide (PubChem CID 98272967) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is (2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide.

Molecular Properties

Compound Name(2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide
PubChem CID98272967
Molecular FormulaC31H32N4O3S
Molecular Weight540.69 g/mol
Exact Mass540.22
IUPAC Name(2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide
SMILESCC[C@@H](Sc1nc(-c2ccc(C)cc2)nc2c1Cc1c(CO)cnc(C)c1O2)C(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C31H32N4O3S/c1-6-26(29(37)33-25-13-18(3)7-10-19(25)4)39-31-24-14-23-22(16-36)15-32-20(5)27(23)38-30(24)34-28(35-31)21-11-8-17(2)9-12-21/h7-13,15,26,36H,6,14,16H2,1-5H3,(H,33,37)/t26-/m1/s1
InChIKeyKIUNIXBNZOCLOS-AREMUKBSSA-N
XLogP6.47
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide?
The IUPAC name of (2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide (CID 98272967) is (2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide.
What is the SMILES notation for (2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide?
The canonical SMILES for (2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide is CC[C@@H](Sc1nc(-c2ccc(C)cc2)nc2c1Cc1c(CO)cnc(C)c1O2)C(=O)Nc1cc(C)ccc1C.
What is the InChIKey of (2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide?
The InChIKey is KIUNIXBNZOCLOS-AREMUKBSSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-6-26(29(37)33-25-13-18(3)7-10-19(25)4)39-31-24-14-23-22(16-36)15-32-20(5)27(23)38-30(24)34-28(35-31)21-11-8-17(2)9-12-21/h7-13,15,26,36H,6,14,16H2,1-5H3,(H,33,37)/t26-/m1/s1.
What are the key properties of (2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide?
(2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide has a molecular weight of 540.69 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,5-dimethylphenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]butanamide is sourced from PubChem (CID 98272967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).