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

C40H53N3O7S2 — CID 139465587

IUPAC2-[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
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N(CC(=O)O)C(C)(C)C)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C40H53N3O7S2/c1-7-9-21-40(22-10-8-2)27-42(30-19-15-12-16-20-30)31-23-33(51-6)32(24-34(31)52(48,49)28-40)50-26-35(44)41-37(29-17-13-11-14-18-29)38(47)43(25-36(45)46)39(3,4)5/h11-20,23-24,37H,7-10,21-22,25-28H2,1-6H3,(H,41,44)(H,45,46)/t37-/m1/s1
InChIKeyVGLHLMKASFBEKH-DIPNUNPCSA-N
MW752.01 g/mol
LogP7.65
Rot. Bonds16

About 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

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 (PubChem CID 139465587) has the molecular formula C40H53N3O7S2 and a molecular weight of 752.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID139465587
Molecular FormulaC40H53N3O7S2
Molecular Weight752.01 g/mol
Exact Mass751.33
IUPAC Name2-[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
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N(CC(=O)O)C(C)(C)C)c3ccccc3)cc2S(=O)(=O)C1
InChIInChI=1S/C40H53N3O7S2/c1-7-9-21-40(22-10-8-2)27-42(30-19-15-12-16-20-30)31-23-33(51-6)32(24-34(31)52(48,49)28-40)50-26-35(44)41-37(29-17-13-11-14-18-29)38(47)43(25-36(45)46)39(3,4)5/h11-20,23-24,37H,7-10,21-22,25-28H2,1-6H3,(H,41,44)(H,45,46)/t37-/m1/s1
InChIKeyVGLHLMKASFBEKH-DIPNUNPCSA-N
XLogP7.65
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.01
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(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)-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-[[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
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
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
(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
(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,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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N(CC(=O)O)C(C)(C)C)c3ccccc3)cc2S(=O)(=O)C1.
What is the InChIKey of 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?
The InChIKey is VGLHLMKASFBEKH-DIPNUNPCSA-N. The full InChI is InChI=1S/C40H53N3O7S2/c1-7-9-21-40(22-10-8-2)27-42(30-19-15-12-16-20-30)31-23-33(51-6)32(24-34(31)52(48,49)28-40)50-26-35(44)41-37(29-17-13-11-14-18-29)38(47)43(25-36(45)46)39(3,4)5/h11-20,23-24,37H,7-10,21-22,25-28H2,1-6H3,(H,41,44)(H,45,46)/t37-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 752.01 g/mol, XLogP of 7.65, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139465587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).