(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid

C29H31N3O5 — CID 67557279

IUPAC(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid
SMILESCCC[C@H](C(=O)NCc1ccccc1)[C@H](C(=O)O)C(C)C(N)N1C(=O)c2cc3ccccc3cc2C1=O
InChIInChI=1S/C29H31N3O5/c1-3-9-21(26(33)31-16-18-10-5-4-6-11-18)24(29(36)37)17(2)25(30)32-27(34)22-14-19-12-7-8-13-20(19)15-23(22)28(32)35/h4-8,10-15,17,21,24-25H,3,9,16,30H2,1-2H3,(H,31,33)(H,36,37)/t17?,21-,24+,25?/m0/s1
InChIKeyWRGYQVWGPZIIRA-OEFJXLBQSA-N
MW501.58 g/mol
LogP3.79
Rot. Bonds10

About (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid

(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid (PubChem CID 67557279) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid
PubChem CID67557279
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid
SMILESCCC[C@H](C(=O)NCc1ccccc1)[C@H](C(=O)O)C(C)C(N)N1C(=O)c2cc3ccccc3cc2C1=O
InChIInChI=1S/C29H31N3O5/c1-3-9-21(26(33)31-16-18-10-5-4-6-11-18)24(29(36)37)17(2)25(30)32-27(34)22-14-19-12-7-8-13-20(19)15-23(22)28(32)35/h4-8,10-15,17,21,24-25H,3,9,16,30H2,1-2H3,(H,31,33)(H,36,37)/t17?,21-,24+,25?/m0/s1
InChIKeyWRGYQVWGPZIIRA-OEFJXLBQSA-N
XLogP3.79
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid?
The IUPAC name of (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid (CID 67557279) is (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid.
What is the SMILES notation for (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid?
The canonical SMILES for (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid is CCC[C@H](C(=O)NCc1ccccc1)[C@H](C(=O)O)C(C)C(N)N1C(=O)c2cc3ccccc3cc2C1=O.
What is the InChIKey of (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid?
The InChIKey is WRGYQVWGPZIIRA-OEFJXLBQSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-3-9-21(26(33)31-16-18-10-5-4-6-11-18)24(29(36)37)17(2)25(30)32-27(34)22-14-19-12-7-8-13-20(19)15-23(22)28(32)35/h4-8,10-15,17,21,24-25H,3,9,16,30H2,1-2H3,(H,31,33)(H,36,37)/t17?,21-,24+,25?/m0/s1.
What are the key properties of (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid?
(2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid has a molecular weight of 501.58 g/mol, XLogP of 3.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[1-amino-1-(1,3-dioxobenzo[f]isoindol-2-yl)propan-2-yl]-3-(benzylcarbamoyl)hexanoic acid is sourced from PubChem (CID 67557279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).