(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-4-oxo-5-phenylpentanoic acid

C39H50N2O7S2 — CID 148606593

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-4-oxo-5-phenylpentanoic 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-4-oxo-5-phenylpentanoic acid (PubChem CID 148606593) has the molecular formula C39H50N2O7S2 and a molecular weight of 722.97 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-4-oxo-5-phenylpentanoic 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-4-oxo-5-phenylpentanoic acid
• PubChem CID: 148606593
• Molecular Formula: C39H50N2O7S2
• Molecular Weight: 722.97 g/mol
• Exact Mass: 722.31
• 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-4-oxo-5-phenylpentanoic acid
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)C[C@@H](CC)C(=O)O)c3ccccc3)cc2S(=O)(=O)C1
• InChI: InChI=1S/C39H50N2O7S2/c1-5-8-20-39(21-9-6-2)26-41(30-18-14-11-15-19-30)31-23-34(49-4)33(24-35(31)50(46,47)27-39)48-25-36(43)40-37(29-16-12-10-13-17-29)32(42)22-28(7-3)38(44)45/h10-19,23-24,28,37H,5-9,20-22,25-27H2,1-4H3,(H,40,43)(H,44,45)/t28-,37-/m1/s1
• InChIKey: NDNSQFQFCMLYRA-KWXDVARASA-N
• XLogP: 8.01
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.97
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-4-oxo-5-phenylpentanoic 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-4-oxo-5-phenylpentanoic acid (CID 148606593) 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-4-oxo-5-phenylpentanoic 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-4-oxo-5-phenylpentanoic 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-4-oxo-5-phenylpentanoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)C[C@@H](CC)C(=O)O)c3ccccc3)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-4-oxo-5-phenylpentanoic acid?

The InChIKey is NDNSQFQFCMLYRA-KWXDVARASA-N. The full InChI is InChI=1S/C39H50N2O7S2/c1-5-8-20-39(21-9-6-2)26-41(30-18-14-11-15-19-30)31-23-34(49-4)33(24-35(31)50(46,47)27-39)48-25-36(43)40-37(29-16-12-10-13-17-29)32(42)22-28(7-3)38(44)45/h10-19,23-24,28,37H,5-9,20-22,25-27H2,1-4H3,(H,40,43)(H,44,45)/t28-,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-4-oxo-5-phenylpentanoic 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-4-oxo-5-phenylpentanoic acid has a molecular weight of 722.97 g/mol, XLogP of 8.01, 18 rotatable bonds, 2 hydrogen bond donors, and 8 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-4-oxo-5-phenylpentanoic acid is sourced from PubChem (CID 148606593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).