(2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide

C40H39N5O2S — CID 56970772

IUPAC(2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)cc(CC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(-c3cn4c5c(sc4n3)CN(Cc3ccccc3)CC5)cc2)c1
InChIInChI=1S/C40H39N5O2S/c1-27-19-28(2)21-31(20-27)23-38(46)42-34(22-29-9-5-3-6-10-29)39(47)41-33-15-13-32(14-16-33)35-25-45-36-17-18-44(24-30-11-7-4-8-12-30)26-37(36)48-40(45)43-35/h3-16,19-21,25,34H,17-18,22-24,26H2,1-2H3,(H,41,47)(H,42,46)/t34-/m1/s1
InChIKeyVOZQHKLBCAYOCV-UUWRZZSWSA-N
MW653.85 g/mol
LogP7.15
Rot. Bonds10

About (2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide

(2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 56970772) has the molecular formula C40H39N5O2S and a molecular weight of 653.85 g/mol. Its IUPAC name is (2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
PubChem CID56970772
Molecular FormulaC40H39N5O2S
Molecular Weight653.85 g/mol
Exact Mass653.28
IUPAC Name(2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCc1cc(C)cc(CC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(-c3cn4c5c(sc4n3)CN(Cc3ccccc3)CC5)cc2)c1
InChIInChI=1S/C40H39N5O2S/c1-27-19-28(2)21-31(20-27)23-38(46)42-34(22-29-9-5-3-6-10-29)39(47)41-33-15-13-32(14-16-33)35-25-45-36-17-18-44(24-30-11-7-4-8-12-30)26-37(36)48-40(45)43-35/h3-16,19-21,25,34H,17-18,22-24,26H2,1-2H3,(H,41,47)(H,42,46)/t34-/m1/s1
InChIKeyVOZQHKLBCAYOCV-UUWRZZSWSA-N
XLogP7.15
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide (CID 56970772) is (2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide is Cc1cc(C)cc(CC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(-c3cn4c5c(sc4n3)CN(Cc3ccccc3)CC5)cc2)c1.
What is the InChIKey of (2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is VOZQHKLBCAYOCV-UUWRZZSWSA-N. The full InChI is InChI=1S/C40H39N5O2S/c1-27-19-28(2)21-31(20-27)23-38(46)42-34(22-29-9-5-3-6-10-29)39(47)41-33-15-13-32(14-16-33)35-25-45-36-17-18-44(24-30-11-7-4-8-12-30)26-37(36)48-40(45)43-35/h3-16,19-21,25,34H,17-18,22-24,26H2,1-2H3,(H,41,47)(H,42,46)/t34-/m1/s1.
What are the key properties of (2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?
(2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 653.85 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(10-benzyl-7-thia-2,5,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-trien-4-yl)phenyl]-2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 56970772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).