(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

C38H49N3O9S2 — CID 58529170

IUPAC(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
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)N[C@@H](C(=O)O)[C@@H](C)O)c3ccc(O)cc3)cc2S(=O)(=O)C1
InChIInChI=1S/C38H49N3O9S2/c1-5-7-18-38(19-8-6-2)23-41(27-12-10-9-11-13-27)29-20-31(51-4)30(21-32(29)52(48,49)24-38)50-22-33(44)39-35(26-14-16-28(43)17-15-26)36(45)40-34(25(3)42)37(46)47/h9-17,20-21,25,34-35,42-43H,5-8,18-19,22-24H2,1-4H3,(H,39,44)(H,40,45)(H,46,47)/t25-,34-,35?/m1/s1
InChIKeyTWIZZCFPGBIRJA-KPGPYWIHSA-N
MW755.96 g/mol
LogP5.59
Rot. Bonds17

About (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

(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 (PubChem CID 58529170) has the molecular formula C38H49N3O9S2 and a molecular weight of 755.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58529170
Molecular FormulaC38H49N3O9S2
Molecular Weight755.96 g/mol
Exact Mass755.29
IUPAC Name(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
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)N[C@@H](C(=O)O)[C@@H](C)O)c3ccc(O)cc3)cc2S(=O)(=O)C1
InChIInChI=1S/C38H49N3O9S2/c1-5-7-18-38(19-8-6-2)23-41(27-12-10-9-11-13-27)29-20-31(51-4)30(21-32(29)52(48,49)24-38)50-22-33(44)39-35(26-14-16-28(43)17-15-26)36(45)40-34(25(3)42)37(46)47/h9-17,20-21,25,34-35,42-43H,5-8,18-19,22-24H2,1-4H3,(H,39,44)(H,40,45)(H,46,47)/t25-,34-,35?/m1/s1
InChIKeyTWIZZCFPGBIRJA-KPGPYWIHSA-N
XLogP5.59
TPSA182.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.96
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)N[C@@H](C(=O)O)[C@@H](C)O)c3ccc(O)cc3)cc2S(=O)(=O)C1.
What is the InChIKey of (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?
The InChIKey is TWIZZCFPGBIRJA-KPGPYWIHSA-N. The full InChI is InChI=1S/C38H49N3O9S2/c1-5-7-18-38(19-8-6-2)23-41(27-12-10-9-11-13-27)29-20-31(51-4)30(21-32(29)52(48,49)24-38)50-22-33(44)39-35(26-14-16-28(43)17-15-26)36(45)40-34(25(3)42)37(46)47/h9-17,20-21,25,34-35,42-43H,5-8,18-19,22-24H2,1-4H3,(H,39,44)(H,40,45)(H,46,47)/t25-,34-,35?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 755.96 g/mol, XLogP of 5.59, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58529170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).