(2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid

C38H41BrN2O3S — CID 89363412

About (2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid

(2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid (PubChem CID 89363412) has the molecular formula C38H41BrN2O3S and a molecular weight of 685.73 g/mol. Its IUPAC name is (2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid
• PubChem CID: 89363412
• Molecular Formula: C38H41BrN2O3S
• Molecular Weight: 685.73 g/mol
• Exact Mass: 684.20
• IUPAC Name: (2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid
• SMILES: C=C(N[C@@H](C(=O)O)c1ccccc1)C(Oc1cc2c(cc1Br)N(c1ccccc1)CC(CC)(CCCC)CS2)c1ccccc1
• InChI: InChI=1S/C38H41BrN2O3S/c1-4-6-22-38(5-2)25-41(30-20-14-9-15-21-30)32-23-31(39)33(24-34(32)45-26-38)44-36(29-18-12-8-13-19-29)27(3)40-35(37(42)43)28-16-10-7-11-17-28/h7-21,23-24,35-36,40H,3-6,22,25-26H2,1-2H3,(H,42,43)/t35-,36?,38?/m1/s1
• InChIKey: SNLZQEMFOXCAJR-VYZMQIEASA-N
• XLogP: 10.33
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.73
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid?

The IUPAC name of (2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid (CID 89363412) is (2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid.

What is the SMILES notation for (2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid?

The canonical SMILES for (2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid is C=C(N[C@@H](C(=O)O)c1ccccc1)C(Oc1cc2c(cc1Br)N(c1ccccc1)CC(CC)(CCCC)CS2)c1ccccc1.

What is the InChIKey of (2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid?

The InChIKey is SNLZQEMFOXCAJR-VYZMQIEASA-N. The full InChI is InChI=1S/C38H41BrN2O3S/c1-4-6-22-38(5-2)25-41(30-20-14-9-15-21-30)32-23-31(39)33(24-34(32)45-26-38)44-36(29-18-12-8-13-19-29)27(3)40-35(37(42)43)28-16-10-7-11-17-28/h7-21,23-24,35-36,40H,3-6,22,25-26H2,1-2H3,(H,42,43)/t35-,36?,38?/m1/s1.

What are the key properties of (2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid?

(2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid has a molecular weight of 685.73 g/mol, XLogP of 10.33, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-[(7-bromo-3-butyl-3-ethyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-3-phenylprop-1-en-2-yl]amino]-2-phenylacetic acid is sourced from PubChem (CID 89363412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).