(2R)-6-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-6-(4-hydroxyphenyl)-4-imino-5-oxo-2-propylhexanoic acid

C40H52N4O8S2 — CID 154987432

About (2R)-6-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-6-(4-hydroxyphenyl)-4-imino-5-oxo-2-propylhexanoic acid

(2R)-6-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-6-(4-hydroxyphenyl)-4-imino-5-oxo-2-propylhexanoic acid (PubChem CID 154987432) has the molecular formula C40H52N4O8S2 and a molecular weight of 781.01 g/mol. Its IUPAC name is (2R)-6-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-6-(4-hydroxyphenyl)-4-imino-5-oxo-2-propylhexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-6-(4-hydroxyphenyl)-4-imino-5-oxo-2-propylhexanoic acid
• PubChem CID: 154987432
• Molecular Formula: C40H52N4O8S2
• Molecular Weight: 781.01 g/mol
• Exact Mass: 780.32
• IUPAC Name: (2R)-6-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-6-(4-hydroxyphenyl)-4-imino-5-oxo-2-propylhexanoic acid
• SMILES: [H]/N=C(\C[C@@H](CCC)C(=O)O)C(=O)C(NC(=O)COc1cc2c(cc1SC)N(c1ccccc1)CC(CCCC)(CCCC)NS2(=O)=O)c1ccc(O)cc1
• InChI: InChI=1S/C40H52N4O8S2/c1-5-8-20-40(21-9-6-2)26-44(29-14-11-10-12-15-29)32-23-34(53-4)33(24-35(32)54(50,51)43-40)52-25-36(46)42-37(27-16-18-30(45)19-17-27)38(47)31(41)22-28(13-7-3)39(48)49/h10-12,14-19,23-24,28,37,41,43,45H,5-9,13,20-22,25-26H2,1-4H3,(H,42,46)(H,48,49)/b41-31+/t28-,37?/m1/s1
• InChIKey: BAHNWLIUIQSHDR-PIFINRQXSA-N
• XLogP: 7.38
• TPSA: 186.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.01
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-6-(4-hydroxyphenyl)-4-imino-5-oxo-2-propylhexanoic acid?

The IUPAC name of (2R)-6-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-6-(4-hydroxyphenyl)-4-imino-5-oxo-2-propylhexanoic acid (CID 154987432) is (2R)-6-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-6-(4-hydroxyphenyl)-4-imino-5-oxo-2-propylhexanoic acid.

What is the SMILES notation for (2R)-6-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-6-(4-hydroxyphenyl)-4-imino-5-oxo-2-propylhexanoic acid?

The canonical SMILES for (2R)-6-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-6-(4-hydroxyphenyl)-4-imino-5-oxo-2-propylhexanoic acid is [H]/N=C(\C[C@@H](CCC)C(=O)O)C(=O)C(NC(=O)COc1cc2c(cc1SC)N(c1ccccc1)CC(CCCC)(CCCC)NS2(=O)=O)c1ccc(O)cc1.

What is the InChIKey of (2R)-6-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-6-(4-hydroxyphenyl)-4-imino-5-oxo-2-propylhexanoic acid?

The InChIKey is BAHNWLIUIQSHDR-PIFINRQXSA-N. The full InChI is InChI=1S/C40H52N4O8S2/c1-5-8-20-40(21-9-6-2)26-44(29-14-11-10-12-15-29)32-23-34(53-4)33(24-35(32)54(50,51)43-40)52-25-36(46)42-37(27-16-18-30(45)19-17-27)38(47)31(41)22-28(13-7-3)39(48)49/h10-12,14-19,23-24,28,37,41,43,45H,5-9,13,20-22,25-26H2,1-4H3,(H,42,46)(H,48,49)/b41-31+/t28-,37?/m1/s1.

What are the key properties of (2R)-6-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-6-(4-hydroxyphenyl)-4-imino-5-oxo-2-propylhexanoic acid?

(2R)-6-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-6-(4-hydroxyphenyl)-4-imino-5-oxo-2-propylhexanoic acid has a molecular weight of 781.01 g/mol, XLogP of 7.38, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-6-(4-hydroxyphenyl)-4-imino-5-oxo-2-propylhexanoic acid is sourced from PubChem (CID 154987432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).