4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid

C26H29ClFN3O4 — CID 69148907

IUPAC4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1
InChIInChI=1S/C26H29ClFN3O4/c27-20-7-4-8-21(28)25(20)26(35)31-15-18-13-30(14-19(18)16-31)12-11-22(17-5-2-1-3-6-17)29-23(32)9-10-24(33)34/h1-8,18-19,22H,9-16H2,(H,29,32)(H,33,34)/t18?,19?,22-/m0/s1
InChIKeyJUWQOGAGTJSNGX-AJTFCVKESA-N
MW501.99 g/mol
LogP3.60
Rot. Bonds9

About 4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid

4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid (PubChem CID 69148907) has the molecular formula C26H29ClFN3O4 and a molecular weight of 501.99 g/mol. Its IUPAC name is 4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid
PubChem CID69148907
Molecular FormulaC26H29ClFN3O4
Molecular Weight501.99 g/mol
Exact Mass501.18
IUPAC Name4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H](CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1
InChIInChI=1S/C26H29ClFN3O4/c27-20-7-4-8-21(28)25(20)26(35)31-15-18-13-30(14-19(18)16-31)12-11-22(17-5-2-1-3-6-17)29-23(32)9-10-24(33)34/h1-8,18-19,22H,9-16H2,(H,29,32)(H,33,34)/t18?,19?,22-/m0/s1
InChIKeyJUWQOGAGTJSNGX-AJTFCVKESA-N
XLogP3.60
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid (CID 69148907) is 4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@@H](CCN1CC2CN(C(=O)c3c(F)cccc3Cl)CC2C1)c1ccccc1.
What is the InChIKey of 4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid?
The InChIKey is JUWQOGAGTJSNGX-AJTFCVKESA-N. The full InChI is InChI=1S/C26H29ClFN3O4/c27-20-7-4-8-21(28)25(20)26(35)31-15-18-13-30(14-19(18)16-31)12-11-22(17-5-2-1-3-6-17)29-23(32)9-10-24(33)34/h1-8,18-19,22H,9-16H2,(H,29,32)(H,33,34)/t18?,19?,22-/m0/s1.
What are the key properties of 4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid?
4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid has a molecular weight of 501.99 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 69148907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).