(2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid

C38H49N3O8S3 — CID 147635340

About (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid

(2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid (PubChem CID 147635340) has the molecular formula C38H49N3O8S3 and a molecular weight of 772.02 g/mol. Its IUPAC name is (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid
• PubChem CID: 147635340
• Molecular Formula: C38H49N3O8S3
• Molecular Weight: 772.02 g/mol
• Exact Mass: 771.27
• IUPAC Name: (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)C[C@@H](CSC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1
• InChI: InChI=1S/C38H49N3O8S3/c1-5-7-18-38(19-8-6-2)25-41(28-12-10-9-11-13-28)30-21-33(51-4)32(22-34(30)52(47,48)40-38)49-23-35(44)39-36(26-14-16-29(42)17-15-26)31(43)20-27(24-50-3)37(45)46/h9-17,21-22,27,36,40,42H,5-8,18-20,23-25H2,1-4H3,(H,39,44)(H,45,46)/t27-,36+/m0/s1
• InChIKey: GGNKWLXRBKFMEC-HGGZLQRRSA-N
• XLogP: 6.92
• TPSA: 162.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.02
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid?

The IUPAC name of (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid (CID 147635340) is (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid.

What is the SMILES notation for (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid?

The canonical SMILES for (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)C[C@@H](CSC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1.

What is the InChIKey of (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid?

The InChIKey is GGNKWLXRBKFMEC-HGGZLQRRSA-N. The full InChI is InChI=1S/C38H49N3O8S3/c1-5-7-18-38(19-8-6-2)25-41(28-12-10-9-11-13-28)30-21-33(51-4)32(22-34(30)52(47,48)40-38)49-23-35(44)39-36(26-14-16-29(42)17-15-26)31(43)20-27(24-50-3)37(45)46/h9-17,21-22,27,36,40,42H,5-8,18-20,23-25H2,1-4H3,(H,39,44)(H,45,46)/t27-,36+/m0/s1.

What are the key properties of (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid?

(2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid has a molecular weight of 772.02 g/mol, XLogP of 6.92, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid is sourced from PubChem (CID 147635340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).