(4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid

C23H39N3O8S — CID 121371623

IUPAC(4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid
SMILESCOC(C)(C)CCOC(C)(C)CCSC1CC(=O)N(CCC(=O)N[C@H](CCC(=O)O)C(N)=O)C1=O
InChIInChI=1S/C23H39N3O8S/c1-22(2,33-5)9-12-34-23(3,4)10-13-35-16-14-18(28)26(21(16)32)11-8-17(27)25-15(20(24)31)6-7-19(29)30/h15-16H,6-14H2,1-5H3,(H2,24,31)(H,25,27)(H,29,30)/t15-,16?/m1/s1
InChIKeyPWEZMKPHNXZXMU-AAFJCEBUSA-N
MW517.65 g/mol
LogP1.07
Rot. Bonds17

About (4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid

(4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid (PubChem CID 121371623) has the molecular formula C23H39N3O8S and a molecular weight of 517.65 g/mol. Its IUPAC name is (4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid
PubChem CID121371623
Molecular FormulaC23H39N3O8S
Molecular Weight517.65 g/mol
Exact Mass517.25
IUPAC Name(4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid
SMILESCOC(C)(C)CCOC(C)(C)CCSC1CC(=O)N(CCC(=O)N[C@H](CCC(=O)O)C(N)=O)C1=O
InChIInChI=1S/C23H39N3O8S/c1-22(2,33-5)9-12-34-23(3,4)10-13-35-16-14-18(28)26(21(16)32)11-8-17(27)25-15(20(24)31)6-7-19(29)30/h15-16H,6-14H2,1-5H3,(H2,24,31)(H,25,27)(H,29,30)/t15-,16?/m1/s1
InChIKeyPWEZMKPHNXZXMU-AAFJCEBUSA-N
XLogP1.07
TPSA165.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid?
The IUPAC name of (4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid (CID 121371623) is (4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid is COC(C)(C)CCOC(C)(C)CCSC1CC(=O)N(CCC(=O)N[C@H](CCC(=O)O)C(N)=O)C1=O.
What is the InChIKey of (4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid?
The InChIKey is PWEZMKPHNXZXMU-AAFJCEBUSA-N. The full InChI is InChI=1S/C23H39N3O8S/c1-22(2,33-5)9-12-34-23(3,4)10-13-35-16-14-18(28)26(21(16)32)11-8-17(27)25-15(20(24)31)6-7-19(29)30/h15-16H,6-14H2,1-5H3,(H2,24,31)(H,25,27)(H,29,30)/t15-,16?/m1/s1.
What are the key properties of (4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid?
(4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid has a molecular weight of 517.65 g/mol, XLogP of 1.07, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-amino-4-[3-[3-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 121371623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).