(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoic acid

C38H50N4O8S2 — CID 69035375

About (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoic acid (PubChem CID 69035375) has the molecular formula C38H50N4O8S2 and a molecular weight of 754.97 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoic acid
• PubChem CID: 69035375
• Molecular Formula: C38H50N4O8S2
• Molecular Weight: 754.97 g/mol
• Exact Mass: 754.31
• IUPAC Name: (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoic acid
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@](O)(C(=O)N[C@H](C(=O)O)C(C)C)c3ccccc3)cc2S(=O)(=O)N1
• InChI: InChI=1S/C38H50N4O8S2/c1-6-8-20-37(21-9-7-2)25-42(28-18-14-11-15-19-28)29-22-31(51-5)30(23-32(29)52(48,49)41-37)50-24-33(43)40-38(47,27-16-12-10-13-17-27)36(46)39-34(26(3)4)35(44)45/h10-19,22-23,26,34,41,47H,6-9,20-21,24-25H2,1-5H3,(H,39,46)(H,40,43)(H,44,45)/t34-,38+/m0/s1
• InChIKey: KGUNQWHHULJCRL-HCJVMEMPSA-N
• XLogP: 5.52
• TPSA: 174.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.97
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoic acid (CID 69035375) is (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoic acid.

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

The canonical SMILES for (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@](O)(C(=O)N[C@H](C(=O)O)C(C)C)c3ccccc3)cc2S(=O)(=O)N1.

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

The InChIKey is KGUNQWHHULJCRL-HCJVMEMPSA-N. The full InChI is InChI=1S/C38H50N4O8S2/c1-6-8-20-37(21-9-7-2)25-42(28-18-14-11-15-19-28)29-22-31(51-5)30(23-32(29)52(48,49)41-37)50-24-33(43)40-38(47,27-16-12-10-13-17-27)36(46)39-34(26(3)4)35(44)45/h10-19,22-23,26,34,41,47H,6-9,20-21,24-25H2,1-5H3,(H,39,46)(H,40,43)(H,44,45)/t34-,38+/m0/s1.

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

(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoic acid has a molecular weight of 754.97 g/mol, XLogP of 5.52, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 69035375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).