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

C34H37N3O7S2 — CID 68808078

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

2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid (PubChem CID 68808078) has the molecular formula C34H37N3O7S2 and a molecular weight of 663.82 g/mol. Its IUPAC name is 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
• PubChem CID: 68808078
• Molecular Formula: C34H37N3O7S2
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.21
• IUPAC Name: 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
• SMILES: CCCCC1(CC)C(=O)Sc2cc(OCC(=O)NC(C(=O)NCC(=O)O)c3ccccc3)c(SC)cc2N(c2ccccc2)C1=O
• InChI: InChI=1S/C34H37N3O7S2/c1-4-6-17-34(5-2)32(42)37(23-15-11-8-12-16-23)24-18-27(45-3)25(19-26(24)46-33(34)43)44-21-28(38)36-30(22-13-9-7-10-14-22)31(41)35-20-29(39)40/h7-16,18-19,30H,4-6,17,20-21H2,1-3H3,(H,35,41)(H,36,38)(H,39,40)
• InChIKey: SULXCXKTNGIWQF-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid (CID 68808078) is 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid is CCCCC1(CC)C(=O)Sc2cc(OCC(=O)NC(C(=O)NCC(=O)O)c3ccccc3)c(SC)cc2N(c2ccccc2)C1=O.

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

The InChIKey is SULXCXKTNGIWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O7S2/c1-4-6-17-34(5-2)32(42)37(23-15-11-8-12-16-23)24-18-27(45-3)25(19-26(24)46-33(34)43)44-21-28(38)36-30(22-13-9-7-10-14-22)31(41)35-20-29(39)40/h7-16,18-19,30H,4-6,17,20-21H2,1-3H3,(H,35,41)(H,36,38)(H,39,40).

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

2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid has a molecular weight of 663.82 g/mol, XLogP of 5.73, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid is sourced from PubChem (CID 68808078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).