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

C41H53N3O7S2 — CID 142147917

IUPACdimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
SMILESCCCCC1(CCCC)CSc2cc(OCC(=O)NC(C(=O)NC(CCC(=O)OC)C(=O)OC)c3ccccc3)c(SC)cc2N(c2ccccc2)C1
InChIInChI=1S/C41H53N3O7S2/c1-6-8-22-41(23-9-7-2)27-44(30-18-14-11-15-19-30)32-24-35(52-5)33(25-34(32)53-28-41)51-26-36(45)43-38(29-16-12-10-13-17-29)39(47)42-31(40(48)50-4)20-21-37(46)49-3/h10-19,24-25,31,38H,6-9,20-23,26-28H2,1-5H3,(H,42,47)(H,43,45)
InChIKeyWIDAJAWCICTPMV-UHFFFAOYSA-N
MW764.02 g/mol
LogP7.87
Rot. Bonds19

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

dimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate (PubChem CID 142147917) has the molecular formula C41H53N3O7S2 and a molecular weight of 764.02 g/mol. Its IUPAC name is dimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
PubChem CID142147917
Molecular FormulaC41H53N3O7S2
Molecular Weight764.02 g/mol
Exact Mass763.33
IUPAC Namedimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
SMILESCCCCC1(CCCC)CSc2cc(OCC(=O)NC(C(=O)NC(CCC(=O)OC)C(=O)OC)c3ccccc3)c(SC)cc2N(c2ccccc2)C1
InChIInChI=1S/C41H53N3O7S2/c1-6-8-22-41(23-9-7-2)27-44(30-18-14-11-15-19-30)32-24-35(52-5)33(25-34(32)53-28-41)51-26-36(45)43-38(29-16-12-10-13-17-29)39(47)42-31(40(48)50-4)20-21-37(46)49-3/h10-19,24-25,31,38H,6-9,20-23,26-28H2,1-5H3,(H,42,47)(H,43,45)
InChIKeyWIDAJAWCICTPMV-UHFFFAOYSA-N
XLogP7.87
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.02
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

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
2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetic acid
CID 139478217
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673983
(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-8-methylsulfanyl-5,5-dioxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
CID 87667321
(2S)-2-[[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]propanoic acid
CID 135159107
(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-5-hydroxy-8-methylsulfanyl-5-oxido-1-phenyl-2,4-dihydro-1,5-benzodiazepin-5-ium-7-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
CID 87667322
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]-2-methoxypropanoic acid
CID 154674016
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]amino]acetic acid;propan-2-ol
CID 86291181
(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-4-methylsulfonylbutanoic acid
CID 69109108
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
(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
(2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanoic acid
CID 69109031

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate?
The IUPAC name of dimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate (CID 142147917) is dimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate.
What is the SMILES notation for dimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate?
The canonical SMILES for dimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate is CCCCC1(CCCC)CSc2cc(OCC(=O)NC(C(=O)NC(CCC(=O)OC)C(=O)OC)c3ccccc3)c(SC)cc2N(c2ccccc2)C1.
What is the InChIKey of dimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate?
The InChIKey is WIDAJAWCICTPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N3O7S2/c1-6-8-22-41(23-9-7-2)27-44(30-18-14-11-15-19-30)32-24-35(52-5)33(25-34(32)53-28-41)51-26-36(45)43-38(29-16-12-10-13-17-29)39(47)42-31(40(48)50-4)20-21-37(46)49-3/h10-19,24-25,31,38H,6-9,20-23,26-28H2,1-5H3,(H,42,47)(H,43,45).
What are the key properties of dimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate?
dimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate has a molecular weight of 764.02 g/mol, XLogP of 7.87, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate is sourced from PubChem (CID 142147917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).