2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid

C38H49N3O8S — CID 69360607

IUPAC2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid
SMILESCCCCC1(CCCC)CN(c2ccc(NC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)NC(C(=O)O)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C38H49N3O8S/c1-6-8-21-38(22-9-7-2)25-41(29-17-15-28(16-18-29)39-36(45)49-37(3,4)5)31-20-19-30(23-32(31)50(46,47)26-38)48-24-33(42)40-34(35(43)44)27-13-11-10-12-14-27/h10-20,23,34H,6-9,21-22,24-26H2,1-5H3,(H,39,45)(H,40,42)(H,43,44)
InChIKeyKTDRWCYCDFEKBG-UHFFFAOYSA-N
MW707.89 g/mol
LogP7.65
Rot. Bonds14

About 2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid

2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid (PubChem CID 69360607) has the molecular formula C38H49N3O8S and a molecular weight of 707.89 g/mol. Its IUPAC name is 2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid
PubChem CID69360607
Molecular FormulaC38H49N3O8S
Molecular Weight707.89 g/mol
Exact Mass707.32
IUPAC Name2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid
SMILESCCCCC1(CCCC)CN(c2ccc(NC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)NC(C(=O)O)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C38H49N3O8S/c1-6-8-21-38(22-9-7-2)25-41(29-17-15-28(16-18-29)39-36(45)49-37(3,4)5)31-20-19-30(23-32(31)50(46,47)26-38)48-24-33(42)40-34(35(43)44)27-13-11-10-12-14-27/h10-20,23,34H,6-9,21-22,24-26H2,1-5H3,(H,39,45)(H,40,42)(H,43,44)
InChIKeyKTDRWCYCDFEKBG-UHFFFAOYSA-N
XLogP7.65
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.89
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 58821182
2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid
CID 18442481
2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
CID 58821143
2-[tert-butyl-[(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
CID 139465587
3,3-dibutyl-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268912
(2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-4-oxo-5-phenylpentanoic acid
CID 148606593
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-[(5-benzylsulfanyl-3-butyl-3-ethyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]-3-hydroxypropanamide
CID 87768025
tert-butyl 4-[[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate
CID 10147344
tert-butyl 4-[[[(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]-2-phenylacetyl]amino]methyl]piperidine-1-carboxylate
CID 66842887
(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2-fluorophenyl)acetic acid
CID 58821155
(2R,3R)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 58529170

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid (CID 69360607) is 2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid is CCCCC1(CCCC)CN(c2ccc(NC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)NC(C(=O)O)c3ccccc3)cc2S(=O)(=O)C1.
What is the InChIKey of 2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid?
The InChIKey is KTDRWCYCDFEKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O8S/c1-6-8-21-38(22-9-7-2)25-41(29-17-15-28(16-18-29)39-36(45)49-37(3,4)5)31-20-19-30(23-32(31)50(46,47)26-38)48-24-33(42)40-34(35(43)44)27-13-11-10-12-14-27/h10-20,23,34H,6-9,21-22,24-26H2,1-5H3,(H,39,45)(H,40,42)(H,43,44).
What are the key properties of 2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid?
2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid has a molecular weight of 707.89 g/mol, XLogP of 7.65, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3,3-dibutyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 69360607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).