2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid

C34H41N3O7S2 — CID 10122513

About 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid

2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid (PubChem CID 10122513) has the molecular formula C34H41N3O7S2 and a molecular weight of 667.85 g/mol. Its IUPAC name is 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
• PubChem CID: 10122513
• Molecular Formula: C34H41N3O7S2
• Molecular Weight: 667.85 g/mol
• Exact Mass: 667.24
• IUPAC Name: 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
• SMILES: CCCCC1(CC)CS(=O)(=O)c2cc(OCC(=O)N[C@@H](C(=O)NCC(=O)O)c3ccccc3)c(SC)cc2C(c2ccccc2)N1
• InChI: InChI=1S/C34H41N3O7S2/c1-4-6-17-34(5-2)22-46(42,43)28-19-26(27(45-3)18-25(28)31(37-34)23-13-9-7-10-14-23)44-21-29(38)36-32(24-15-11-8-12-16-24)33(41)35-20-30(39)40/h7-16,18-19,31-32,37H,4-6,17,20-22H2,1-3H3,(H,35,41)(H,36,38)(H,39,40)/t31?,32-,34?/m1/s1
• InChIKey: WFXCCTZUBOFYHZ-DOMWGJERSA-N
• XLogP: 4.65
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.85
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid (CID 10122513) is 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid.

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

The canonical SMILES for 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid is CCCCC1(CC)CS(=O)(=O)c2cc(OCC(=O)N[C@@H](C(=O)NCC(=O)O)c3ccccc3)c(SC)cc2C(c2ccccc2)N1.

What is the InChIKey of 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid?

The InChIKey is WFXCCTZUBOFYHZ-DOMWGJERSA-N. The full InChI is InChI=1S/C34H41N3O7S2/c1-4-6-17-34(5-2)22-46(42,43)28-19-26(27(45-3)18-25(28)31(37-34)23-13-9-7-10-14-23)44-21-29(38)36-32(24-15-11-8-12-16-24)33(41)35-20-30(39)40/h7-16,18-19,31-32,37H,4-6,17,20-22H2,1-3H3,(H,35,41)(H,36,38)(H,39,40)/t31?,32-,34?/m1/s1.

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

2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid has a molecular weight of 667.85 g/mol, XLogP of 4.65, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid is sourced from PubChem (CID 10122513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).