dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate

C41H53N3O8S2 — CID 148972727

IUPACdimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OC)C(=O)OC)c3ccccc3)cc2S(=O)C1
InChIInChI=1S/C41H53N3O8S2/c1-6-8-22-41(23-9-7-2)27-44(30-18-14-11-15-19-30)32-24-34(53-5)33(25-35(32)54(49)28-41)52-26-36(45)43-38(29-16-12-10-13-17-29)39(47)42-31(40(48)51-4)20-21-37(46)50-3/h10-19,24-25,31,38H,6-9,20-23,26-28H2,1-5H3,(H,42,47)(H,43,45)/t31-,38-,54?/m1/s1
InChIKeyPUEPZVDRBCAPGE-NRMLINMUSA-N
MW780.02 g/mol
LogP6.88
Rot. Bonds19

About dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate

dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate (PubChem CID 148972727) has the molecular formula C41H53N3O8S2 and a molecular weight of 780.02 g/mol. Its IUPAC name is dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
PubChem CID148972727
Molecular FormulaC41H53N3O8S2
Molecular Weight780.02 g/mol
Exact Mass779.33
IUPAC Namedimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OC)C(=O)OC)c3ccccc3)cc2S(=O)C1
InChIInChI=1S/C41H53N3O8S2/c1-6-8-22-41(23-9-7-2)27-44(30-18-14-11-15-19-30)32-24-34(53-5)33(25-35(32)54(49)28-41)52-26-36(45)43-38(29-16-12-10-13-17-29)39(47)42-31(40(48)51-4)20-21-37(46)50-3/h10-19,24-25,31,38H,6-9,20-23,26-28H2,1-5H3,(H,42,47)(H,43,45)/t31-,38-,54?/m1/s1
InChIKeyPUEPZVDRBCAPGE-NRMLINMUSA-N
XLogP6.88
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.02
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate?
The IUPAC name of dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate (CID 148972727) is dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@H](CCC(=O)OC)C(=O)OC)c3ccccc3)cc2S(=O)C1.
What is the InChIKey of dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate?
The InChIKey is PUEPZVDRBCAPGE-NRMLINMUSA-N. The full InChI is InChI=1S/C41H53N3O8S2/c1-6-8-22-41(23-9-7-2)27-44(30-18-14-11-15-19-30)32-24-34(53-5)33(25-35(32)54(49)28-41)52-26-36(45)43-38(29-16-12-10-13-17-29)39(47)42-31(40(48)51-4)20-21-37(46)50-3/h10-19,24-25,31,38H,6-9,20-23,26-28H2,1-5H3,(H,42,47)(H,43,45)/t31-,38-,54?/m1/s1.
What are the key properties of dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate?
dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate has a molecular weight of 780.02 g/mol, XLogP of 6.88, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate is sourced from PubChem (CID 148972727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).