(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2-fluorophenyl)acetic acid

C34H41FN2O7S — CID 58821155

About (2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2-fluorophenyl)acetic acid

(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2-fluorophenyl)acetic acid (PubChem CID 58821155) has the molecular formula C34H41FN2O7S and a molecular weight of 640.77 g/mol. Its IUPAC name is (2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2-fluorophenyl)acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2-fluorophenyl)acetic acid
• PubChem CID: 58821155
• Molecular Formula: C34H41FN2O7S
• Molecular Weight: 640.77 g/mol
• Exact Mass: 640.26
• IUPAC Name: (2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2-fluorophenyl)acetic acid
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(OC)c(OCC(=O)N[C@@H](C(=O)O)c3ccccc3F)cc2S(=O)(=O)C1
• InChI: InChI=1S/C34H41FN2O7S/c1-4-6-17-34(18-7-5-2)22-37(24-13-9-8-10-14-24)27-19-28(43-3)29(20-30(27)45(41,42)23-34)44-21-31(38)36-32(33(39)40)25-15-11-12-16-26(25)35/h8-16,19-20,32H,4-7,17-18,21-23H2,1-3H3,(H,36,38)(H,39,40)/t32-/m1/s1
• InChIKey: HILBVLAEHHBZDT-JGCGQSQUSA-N
• XLogP: 6.45
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.77
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2-fluorophenyl)acetic acid?

The IUPAC name of (2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2-fluorophenyl)acetic acid (CID 58821155) is (2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2-fluorophenyl)acetic acid.

What is the SMILES notation for (2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2-fluorophenyl)acetic acid?

The canonical SMILES for (2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2-fluorophenyl)acetic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(OC)c(OCC(=O)N[C@@H](C(=O)O)c3ccccc3F)cc2S(=O)(=O)C1.

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

The InChIKey is HILBVLAEHHBZDT-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H41FN2O7S/c1-4-6-17-34(18-7-5-2)22-37(24-13-9-8-10-14-24)27-19-28(43-3)29(20-30(27)45(41,42)23-34)44-21-31(38)36-32(33(39)40)25-15-11-12-16-26(25)35/h8-16,19-20,32H,4-7,17-18,21-23H2,1-3H3,(H,36,38)(H,39,40)/t32-/m1/s1.

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

(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2-fluorophenyl)acetic acid has a molecular weight of 640.77 g/mol, XLogP of 6.45, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2-fluorophenyl)acetic acid is sourced from PubChem (CID 58821155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).