4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid

C37H46N4O8S2 — CID 69134913

IUPAC4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid
SMILESCCCCC1(CCCC)NSC2=C(C(=O)[C@@H](SC)C(OCC(=O)N[C@@H](C(=O)NCCCC(=O)O)c3ccc(O)cc3)=C2)N(c2ccccc2)C1=O
InChIInChI=1S/C37H46N4O8S2/c1-4-6-19-37(20-7-5-2)36(48)41(25-12-9-8-10-13-25)32-28(51-40-37)22-27(34(50-3)33(32)46)49-23-29(43)39-31(24-15-17-26(42)18-16-24)35(47)38-21-11-14-30(44)45/h8-10,12-13,15-18,22,31,34,40,42H,4-7,11,14,19-21,23H2,1-3H3,(H,38,47)(H,39,43)(H,44,45)/t31-,34+/m1/s1
InChIKeyCBQGHOLGKGMOKX-FJQKOURKSA-N
MW738.93 g/mol
LogP5.36
Rot. Bonds18

About 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid

4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid (PubChem CID 69134913) has the molecular formula C37H46N4O8S2 and a molecular weight of 738.93 g/mol. Its IUPAC name is 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid
PubChem CID69134913
Molecular FormulaC37H46N4O8S2
Molecular Weight738.93 g/mol
Exact Mass738.28
IUPAC Name4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid
SMILESCCCCC1(CCCC)NSC2=C(C(=O)[C@@H](SC)C(OCC(=O)N[C@@H](C(=O)NCCCC(=O)O)c3ccc(O)cc3)=C2)N(c2ccccc2)C1=O
InChIInChI=1S/C37H46N4O8S2/c1-4-6-19-37(20-7-5-2)36(48)41(25-12-9-8-10-13-25)32-28(51-40-37)22-27(34(50-3)33(32)46)49-23-29(43)39-31(24-15-17-26(42)18-16-24)35(47)38-21-11-14-30(44)45/h8-10,12-13,15-18,22,31,34,40,42H,4-7,11,14,19-21,23H2,1-3H3,(H,38,47)(H,39,43)(H,44,45)/t31-,34+/m1/s1
InChIKeyCBQGHOLGKGMOKX-FJQKOURKSA-N
XLogP5.36
TPSA174.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-phenylacetyl]amino]butanoic acid
CID 69117115
(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-6-hydroxy-7-methylsulfanyl-4-oxo-5-phenyl-2H-1,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 123592247
4-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid
CID 69116069
2-[[2-[[2-[(3-butyl-3-ethyl-7-methylsulfanyl-2,4-dioxo-5-phenyl-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
CID 68808078
11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid
CID 11261204
6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid
CID 69170499
12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid
CID 69170495
2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)-N-(2-methylsulfonylethyl)acetamide
CID 123892785
2-[[(2R)-2-[[2-[4-[(2R,3R)-3-(2-hydroxy-2-phenylethyl)sulfanyl-4-oxo-1-phenylazetidin-2-yl]phenoxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
CID 86641026
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-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
CID 123838477
(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 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid (CID 69134913) is 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid is CCCCC1(CCCC)NSC2=C(C(=O)[C@@H](SC)C(OCC(=O)N[C@@H](C(=O)NCCCC(=O)O)c3ccc(O)cc3)=C2)N(c2ccccc2)C1=O.
What is the InChIKey of 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid?
The InChIKey is CBQGHOLGKGMOKX-FJQKOURKSA-N. The full InChI is InChI=1S/C37H46N4O8S2/c1-4-6-19-37(20-7-5-2)36(48)41(25-12-9-8-10-13-25)32-28(51-40-37)22-27(34(50-3)33(32)46)49-23-29(43)39-31(24-15-17-26(42)18-16-24)35(47)38-21-11-14-30(44)45/h8-10,12-13,15-18,22,31,34,40,42H,4-7,11,14,19-21,23H2,1-3H3,(H,38,47)(H,39,43)(H,44,45)/t31-,34+/m1/s1.
What are the key properties of 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid?
4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid has a molecular weight of 738.93 g/mol, XLogP of 5.36, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[[2-[[(7S)-3,3-dibutyl-7-methylsulfanyl-4,6-dioxo-5-phenyl-2,7-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 69134913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).