(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[dihydroxy(phosphoroso)methyl]-2-phenylacetamide

C33H40N3O8PS2 — CID 87798147

About (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[dihydroxy(phosphoroso)methyl]-2-phenylacetamide

(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[dihydroxy(phosphoroso)methyl]-2-phenylacetamide (PubChem CID 87798147) has the molecular formula C33H40N3O8PS2 and a molecular weight of 701.80 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[dihydroxy(phosphoroso)methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[dihydroxy(phosphoroso)methyl]-2-phenylacetamide
• PubChem CID: 87798147
• Molecular Formula: C33H40N3O8PS2
• Molecular Weight: 701.80 g/mol
• Exact Mass: 701.20
• IUPAC Name: (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[dihydroxy(phosphoroso)methyl]-2-phenylacetamide
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NC(O)(O)P=O)c3ccccc3)cc2S(=O)(=O)C1
• InChI: InChI=1S/C33H40N3O8PS2/c1-4-6-17-32(5-2)21-36(24-15-11-8-12-16-24)25-18-27(46-3)26(19-28(25)47(42,43)22-32)44-20-29(37)34-30(23-13-9-7-10-14-23)31(38)35-33(39,40)45-41/h7-16,18-19,30,39-40H,4-6,17,20-22H2,1-3H3,(H,34,37)(H,35,38)/t30-,32?/m1/s1
• InChIKey: XNQKPFVCCOMFDC-VETVTEPKSA-N
• XLogP: 5.16
• TPSA: 162.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.80
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[dihydroxy(phosphoroso)methyl]-2-phenylacetamide?

The IUPAC name of (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[dihydroxy(phosphoroso)methyl]-2-phenylacetamide (CID 87798147) is (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[dihydroxy(phosphoroso)methyl]-2-phenylacetamide.

What is the SMILES notation for (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[dihydroxy(phosphoroso)methyl]-2-phenylacetamide?

The canonical SMILES for (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[dihydroxy(phosphoroso)methyl]-2-phenylacetamide is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)NC(O)(O)P=O)c3ccccc3)cc2S(=O)(=O)C1.

What is the InChIKey of (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[dihydroxy(phosphoroso)methyl]-2-phenylacetamide?

The InChIKey is XNQKPFVCCOMFDC-VETVTEPKSA-N. The full InChI is InChI=1S/C33H40N3O8PS2/c1-4-6-17-32(5-2)21-36(24-15-11-8-12-16-24)25-18-27(46-3)26(19-28(25)47(42,43)22-32)44-20-29(37)34-30(23-13-9-7-10-14-23)31(38)35-33(39,40)45-41/h7-16,18-19,30,39-40H,4-6,17,20-22H2,1-3H3,(H,34,37)(H,35,38)/t30-,32?/m1/s1.

What are the key properties of (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[dihydroxy(phosphoroso)methyl]-2-phenylacetamide?

(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[dihydroxy(phosphoroso)methyl]-2-phenylacetamide has a molecular weight of 701.80 g/mol, XLogP of 5.16, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[dihydroxy(phosphoroso)methyl]-2-phenylacetamide is sourced from PubChem (CID 87798147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).