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

C39H50N2O8S2 — CID 147975074

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

(2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-5-(4-hydroxyphenyl)-4-oxopentanoic acid (PubChem CID 147975074) has the molecular formula C39H50N2O8S2 and a molecular weight of 738.97 g/mol. Its IUPAC name is (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-5-(4-hydroxyphenyl)-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-5-(4-hydroxyphenyl)-4-oxopentanoic acid
• PubChem CID: 147975074
• Molecular Formula: C39H50N2O8S2
• Molecular Weight: 738.97 g/mol
• Exact Mass: 738.30
• IUPAC Name: (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-5-(4-hydroxyphenyl)-4-oxopentanoic acid
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)CC(CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)C1
• InChI: InChI=1S/C39H50N2O8S2/c1-5-8-19-39(20-9-6-2)25-41(29-13-11-10-12-14-29)31-22-34(50-4)33(23-35(31)51(47,48)26-39)49-24-36(44)40-37(28-15-17-30(42)18-16-28)32(43)21-27(7-3)38(45)46/h10-18,22-23,27,37,42H,5-9,19-21,24-26H2,1-4H3,(H,40,44)(H,45,46)/t27?,37-/m1/s1
• InChIKey: ISCUSXJARVWRSF-XAPWFUBHSA-N
• XLogP: 7.71
• TPSA: 150.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.97
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-5-(4-hydroxyphenyl)-4-oxopentanoic acid?

The IUPAC name of (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-5-(4-hydroxyphenyl)-4-oxopentanoic acid (CID 147975074) is (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-5-(4-hydroxyphenyl)-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-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-5-(4-hydroxyphenyl)-4-oxopentanoic acid?

The canonical SMILES for (2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-5-(4-hydroxyphenyl)-4-oxopentanoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)CC(CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)C1.

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

The InChIKey is ISCUSXJARVWRSF-XAPWFUBHSA-N. The full InChI is InChI=1S/C39H50N2O8S2/c1-5-8-19-39(20-9-6-2)25-41(29-13-11-10-12-14-29)31-22-34(50-4)33(23-35(31)51(47,48)26-39)49-24-36(44)40-37(28-15-17-30(42)18-16-28)32(43)21-27(7-3)38(45)46/h10-18,22-23,27,37,42H,5-9,19-21,24-26H2,1-4H3,(H,40,44)(H,45,46)/t27?,37-/m1/s1.

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

(2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-5-(4-hydroxyphenyl)-4-oxopentanoic acid has a molecular weight of 738.97 g/mol, XLogP of 7.71, 18 rotatable bonds, 3 hydrogen bond donors, and 9 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-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-5-(4-hydroxyphenyl)-4-oxopentanoic acid is sourced from PubChem (CID 147975074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).