(2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid

C36H35ClN2O3S2 — CID 10326828

About (2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid

(2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid (PubChem CID 10326828) has the molecular formula C36H35ClN2O3S2 and a molecular weight of 643.27 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid
• PubChem CID: 10326828
• Molecular Formula: C36H35ClN2O3S2
• Molecular Weight: 643.27 g/mol
• Exact Mass: 642.18
• IUPAC Name: (2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid
• SMILES: CC[C@H](CSCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)O
• InChI: InChI=1S/C36H35ClN2O3S2/c1-3-25(36(40)41)21-43-22-32-35-34-30(17-23(2)44-35)33(16-15-31(34)39(32)19-24-9-12-28(37)13-10-24)42-20-29-14-11-27(18-38-29)26-7-5-4-6-8-26/h4-16,18,23,25H,3,17,19-22H2,1-2H3,(H,40,41)/t23?,25-/m1/s1
• InChIKey: CSMUMGBDUUSWKP-XSWBTSGESA-N
• XLogP: 9.36
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.27
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid?

The IUPAC name of (2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid (CID 10326828) is (2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid?

The canonical SMILES for (2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid is CC[C@H](CSCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid?

The InChIKey is CSMUMGBDUUSWKP-XSWBTSGESA-N. The full InChI is InChI=1S/C36H35ClN2O3S2/c1-3-25(36(40)41)21-43-22-32-35-34-30(17-23(2)44-35)33(16-15-31(34)39(32)19-24-9-12-28(37)13-10-24)42-20-29-14-11-27(18-38-29)26-7-5-4-6-8-26/h4-16,18,23,25H,3,17,19-22H2,1-2H3,(H,40,41)/t23?,25-/m1/s1.

What are the key properties of (2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid?

(2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid has a molecular weight of 643.27 g/mol, XLogP of 9.36, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]methylsulfanylmethyl]butanoic acid is sourced from PubChem (CID 10326828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).