(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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid

C38H48N2O8S2 — CID 148552954

IUPAC(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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)C[C@@H](C)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)C1
InChIInChI=1S/C38H48N2O8S2/c1-5-7-18-38(19-8-6-2)24-40(28-12-10-9-11-13-28)30-21-33(49-4)32(22-34(30)50(46,47)25-38)48-23-35(43)39-36(27-14-16-29(41)17-15-27)31(42)20-26(3)37(44)45/h9-17,21-22,26,36,41H,5-8,18-20,23-25H2,1-4H3,(H,39,43)(H,44,45)/t26-,36-/m1/s1
InChIKeyMTNAAKBWIMSBOE-SXZDHJFLSA-N
MW724.94 g/mol
LogP7.32
Rot. Bonds17

About (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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid

(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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid (PubChem CID 148552954) has the molecular formula C38H48N2O8S2 and a molecular weight of 724.94 g/mol. Its IUPAC name is (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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid.

Molecular Properties

Compound Name(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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid
PubChem CID148552954
Molecular FormulaC38H48N2O8S2
Molecular Weight724.94 g/mol
Exact Mass724.29
IUPAC Name(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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)C[C@@H](C)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)C1
InChIInChI=1S/C38H48N2O8S2/c1-5-7-18-38(19-8-6-2)24-40(28-12-10-9-11-13-28)30-21-33(49-4)32(22-34(30)50(46,47)25-38)48-23-35(43)39-36(27-14-16-29(41)17-15-27)31(42)20-26(3)37(44)45/h9-17,21-22,26,36,41H,5-8,18-20,23-25H2,1-4H3,(H,39,43)(H,44,45)/t26-,36-/m1/s1
InChIKeyMTNAAKBWIMSBOE-SXZDHJFLSA-N
XLogP7.32
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.94
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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-5-(4-hydroxyphenyl)-4-oxopentanoic acid
CID 147975074
(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
(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
(3S)-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-(4-hydroxyphenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 66843170
(2S)-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-(4-hydroxyphenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 66843171
2-[[(2S)-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]ethanesulfonic acid
CID 87798473
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
(2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-5-(4-hydroxyphenyl)-2-(methylsulfanylmethyl)-4-oxopentanoic acid
CID 147635340
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
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
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

Frequently Asked Questions

What is the IUPAC name of (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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid?
The IUPAC name of (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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid (CID 148552954) is (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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid.
What is the SMILES notation for (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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid?
The canonical SMILES for (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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)C[C@@H](C)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)C1.
What is the InChIKey of (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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid?
The InChIKey is MTNAAKBWIMSBOE-SXZDHJFLSA-N. The full InChI is InChI=1S/C38H48N2O8S2/c1-5-7-18-38(19-8-6-2)24-40(28-12-10-9-11-13-28)30-21-33(49-4)32(22-34(30)50(46,47)25-38)48-23-35(43)39-36(27-14-16-29(41)17-15-27)31(42)20-26(3)37(44)45/h9-17,21-22,26,36,41H,5-8,18-20,23-25H2,1-4H3,(H,39,43)(H,44,45)/t26-,36-/m1/s1.
What are the key properties of (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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid?
(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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid has a molecular weight of 724.94 g/mol, XLogP of 7.32, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-5-(4-hydroxyphenyl)-2-methyl-4-oxopentanoic acid is sourced from PubChem (CID 148552954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).