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-[[ethoxy(methyl)phosphoryl]methyl]-2-phenylacetamide

C36H48N3O7PS2 — CID 10212406

About 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-[[ethoxy(methyl)phosphoryl]methyl]-2-phenylacetamide

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-[[ethoxy(methyl)phosphoryl]methyl]-2-phenylacetamide (PubChem CID 10212406) has the molecular formula C36H48N3O7PS2 and a molecular weight of 729.90 g/mol. Its IUPAC name is 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-[[ethoxy(methyl)phosphoryl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 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-[[ethoxy(methyl)phosphoryl]methyl]-2-phenylacetamide
• PubChem CID: 10212406
• Molecular Formula: C36H48N3O7PS2
• Molecular Weight: 729.90 g/mol
• Exact Mass: 729.27
• IUPAC Name: 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-[[ethoxy(methyl)phosphoryl]methyl]-2-phenylacetamide
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NCP(C)(=O)OCC)c3ccccc3)cc2S(=O)(=O)C1
• InChI: InChI=1S/C36H48N3O7PS2/c1-6-9-20-36(7-2)24-39(28-18-14-11-15-19-28)29-21-31(48-5)30(22-32(29)49(43,44)25-36)45-23-33(40)38-34(27-16-12-10-13-17-27)35(41)37-26-47(4,42)46-8-3/h10-19,21-22,34H,6-9,20,23-26H2,1-5H3,(H,37,41)(H,38,40)
• InChIKey: ACCVBTSAJBHUPD-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.90
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-[[ethoxy(methyl)phosphoryl]methyl]-2-phenylacetamide?

The IUPAC name of 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-[[ethoxy(methyl)phosphoryl]methyl]-2-phenylacetamide (CID 10212406) is 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-[[ethoxy(methyl)phosphoryl]methyl]-2-phenylacetamide.

What is the SMILES notation for 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-[[ethoxy(methyl)phosphoryl]methyl]-2-phenylacetamide?

The canonical SMILES for 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-[[ethoxy(methyl)phosphoryl]methyl]-2-phenylacetamide is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NCP(C)(=O)OCC)c3ccccc3)cc2S(=O)(=O)C1.

What is the InChIKey of 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-[[ethoxy(methyl)phosphoryl]methyl]-2-phenylacetamide?

The InChIKey is ACCVBTSAJBHUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N3O7PS2/c1-6-9-20-36(7-2)24-39(28-18-14-11-15-19-28)29-21-31(48-5)30(22-32(29)49(43,44)25-36)45-23-33(40)38-34(27-16-12-10-13-17-27)35(41)37-26-47(4,42)46-8-3/h10-19,21-22,34H,6-9,20,23-26H2,1-5H3,(H,37,41)(H,38,40).

What are the key properties of 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-[[ethoxy(methyl)phosphoryl]methyl]-2-phenylacetamide?

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-[[ethoxy(methyl)phosphoryl]methyl]-2-phenylacetamide has a molecular weight of 729.90 g/mol, XLogP of 7.17, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[[ethoxy(methyl)phosphoryl]methyl]-2-phenylacetamide is sourced from PubChem (CID 10212406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).