(2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanoic acid

C37H43N3O8S2 — CID 69109031

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

(2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanoic acid (PubChem CID 69109031) has the molecular formula C37H43N3O8S2 and a molecular weight of 721.90 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 69109031
• Molecular Formula: C37H43N3O8S2
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.25
• IUPAC Name: (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanoic acid
• SMILES: CCCCC1(CCCC)C(=O)Sc2cc(OCC(=O)N[C@@H](C(=O)N[C@H](CO)C(=O)O)c3ccccc3)c(SC)cc2N(c2ccccc2)C1=O
• InChI: InChI=1S/C37H43N3O8S2/c1-4-6-18-37(19-7-5-2)35(46)40(25-16-12-9-13-17-25)27-20-30(49-3)28(21-29(27)50-36(37)47)48-23-31(42)39-32(24-14-10-8-11-15-24)33(43)38-26(22-41)34(44)45/h8-17,20-21,26,32,41H,4-7,18-19,22-23H2,1-3H3,(H,38,43)(H,39,42)(H,44,45)/t26-,32-/m1/s1
• InChIKey: OVXQZJXWJUAPDM-HVIPQOSHSA-N
• XLogP: 5.87
• TPSA: 162.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.90
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanoic acid (CID 69109031) is (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanoic acid.

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

The canonical SMILES for (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanoic acid is CCCCC1(CCCC)C(=O)Sc2cc(OCC(=O)N[C@@H](C(=O)N[C@H](CO)C(=O)O)c3ccccc3)c(SC)cc2N(c2ccccc2)C1=O.

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

The InChIKey is OVXQZJXWJUAPDM-HVIPQOSHSA-N. The full InChI is InChI=1S/C37H43N3O8S2/c1-4-6-18-37(19-7-5-2)35(46)40(25-16-12-9-13-17-25)27-20-30(49-3)28(21-29(27)50-36(37)47)48-23-31(42)39-32(24-14-10-8-11-15-24)33(43)38-26(22-41)34(44)45/h8-17,20-21,26,32,41H,4-7,18-19,22-23H2,1-3H3,(H,38,43)(H,39,42)(H,44,45)/t26-,32-/m1/s1.

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

(2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 721.90 g/mol, XLogP of 5.87, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 69109031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).