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-[2-(hydroxyamino)-2-oxoethyl]-2-phenylacetamide

C34H42N4O7S2 — CID 10190118

IUPAC2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[2-(hydroxyamino)-2-oxoethyl]-2-phenylacetamide
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NCC(=O)NO)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C34H42N4O7S2/c1-4-6-17-34(5-2)22-38(25-15-11-8-12-16-25)26-18-28(46-3)27(19-29(26)47(43,44)23-34)45-21-31(40)36-32(24-13-9-7-10-14-24)33(41)35-20-30(39)37-42/h7-16,18-19,32,42H,4-6,17,20-23H2,1-3H3,(H,35,41)(H,36,40)(H,37,39)
InChIKeyYBRNRWOHGPDWOX-UHFFFAOYSA-N
MW682.87 g/mol
LogP4.78
Rot. Bonds14

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-[2-(hydroxyamino)-2-oxoethyl]-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-[2-(hydroxyamino)-2-oxoethyl]-2-phenylacetamide (PubChem CID 10190118) has the molecular formula C34H42N4O7S2 and a molecular weight of 682.87 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-[2-(hydroxyamino)-2-oxoethyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[2-(hydroxyamino)-2-oxoethyl]-2-phenylacetamide
PubChem CID10190118
Molecular FormulaC34H42N4O7S2
Molecular Weight682.87 g/mol
Exact Mass682.25
IUPAC Name2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-N-[2-(hydroxyamino)-2-oxoethyl]-2-phenylacetamide
SMILESCCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NCC(=O)NO)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C34H42N4O7S2/c1-4-6-17-34(5-2)22-38(25-15-11-8-12-16-25)26-18-28(46-3)27(19-29(26)47(43,44)23-34)45-21-31(40)36-32(24-13-9-7-10-14-24)33(41)35-20-30(39)37-42/h7-16,18-19,32,42H,4-6,17,20-23H2,1-3H3,(H,35,41)(H,36,40)(H,37,39)
InChIKeyYBRNRWOHGPDWOX-UHFFFAOYSA-N
XLogP4.78
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.87
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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-[2-(hydroxyamino)-2-oxoethyl]-2-phenylacetamide with MolForge

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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-[2-(hydroxyamino)-2-oxoethyl]-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-[2-(hydroxyamino)-2-oxoethyl]-2-phenylacetamide (CID 10190118) 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-[2-(hydroxyamino)-2-oxoethyl]-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-[2-(hydroxyamino)-2-oxoethyl]-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-[2-(hydroxyamino)-2-oxoethyl]-2-phenylacetamide is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NCC(=O)NO)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-[2-(hydroxyamino)-2-oxoethyl]-2-phenylacetamide?
The InChIKey is YBRNRWOHGPDWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O7S2/c1-4-6-17-34(5-2)22-38(25-15-11-8-12-16-25)26-18-28(46-3)27(19-29(26)47(43,44)23-34)45-21-31(40)36-32(24-13-9-7-10-14-24)33(41)35-20-30(39)37-42/h7-16,18-19,32,42H,4-6,17,20-23H2,1-3H3,(H,35,41)(H,36,40)(H,37,39).
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-[2-(hydroxyamino)-2-oxoethyl]-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-[2-(hydroxyamino)-2-oxoethyl]-2-phenylacetamide has a molecular weight of 682.87 g/mol, XLogP of 4.78, 14 rotatable bonds, 4 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-[2-(hydroxyamino)-2-oxoethyl]-2-phenylacetamide is sourced from PubChem (CID 10190118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).