2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate

C37H48N3O8S3- — CID 58821164

IUPAC2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N(C)CCS(=O)(=O)[O-])c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C37H49N3O8S3/c1-5-7-19-37(20-8-6-2)26-40(29-17-13-10-14-18-29)30-23-32(49-4)31(24-33(30)50(43,44)27-37)48-25-34(41)38-35(28-15-11-9-12-16-28)36(42)39(3)21-22-51(45,46)47/h9-18,23-24,35H,5-8,19-22,25-27H2,1-4H3,(H,38,41)(H,45,46,47)/p-1/t35-/m1/s1
InChIKeyFMZPJMFDNFAZAN-PGUFJCEWSA-M
MW759.01 g/mol
LogP5.94
Rot. Bonds17

About 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate

2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate (PubChem CID 58821164) has the molecular formula C37H48N3O8S3- and a molecular weight of 759.01 g/mol. Its IUPAC name is 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate.

Molecular Properties

Compound Name2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate
PubChem CID58821164
Molecular FormulaC37H48N3O8S3-
Molecular Weight759.01 g/mol
Exact Mass758.26
IUPAC Name2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N(C)CCS(=O)(=O)[O-])c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C37H49N3O8S3/c1-5-7-19-37(20-8-6-2)26-40(29-17-13-10-14-18-29)30-23-32(49-4)31(24-33(30)50(43,44)27-37)48-25-34(41)38-35(28-15-11-9-12-16-28)36(42)39(3)21-22-51(45,46)47/h9-18,23-24,35H,5-8,19-22,25-27H2,1-4H3,(H,38,41)(H,45,46,47)/p-1/t35-/m1/s1
InChIKeyFMZPJMFDNFAZAN-PGUFJCEWSA-M
XLogP5.94
TPSA153.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.01
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate?
The IUPAC name of 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate (CID 58821164) is 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate.
What is the SMILES notation for 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate?
The canonical SMILES for 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N(C)CCS(=O)(=O)[O-])c3ccccc3)cc2S(=O)(=O)C1.
What is the InChIKey of 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate?
The InChIKey is FMZPJMFDNFAZAN-PGUFJCEWSA-M. The full InChI is InChI=1S/C37H49N3O8S3/c1-5-7-19-37(20-8-6-2)26-40(29-17-13-10-14-18-29)30-23-32(49-4)31(24-33(30)50(43,44)27-37)48-25-34(41)38-35(28-15-11-9-12-16-28)36(42)39(3)21-22-51(45,46)47/h9-18,23-24,35H,5-8,19-22,25-27H2,1-4H3,(H,38,41)(H,45,46,47)/p-1/t35-/m1/s1.
What are the key properties of 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate?
2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate has a molecular weight of 759.01 g/mol, XLogP of 5.94, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]-methylamino]ethanesulfonate is sourced from PubChem (CID 58821164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).