(3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid

C26H31N3O6 — CID 70822594

IUPAC(3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC[C@@H]2[C@H]1[C@@H](Oc1ccccc1)CN2C(=O)O
InChIInChI=1S/C26H31N3O6/c1-17(2)22(27-25(31)34-16-18-9-5-3-6-10-18)24(30)28-14-13-20-23(28)21(15-29(20)26(32)33)35-19-11-7-4-8-12-19/h3-12,17,20-23H,13-16H2,1-2H3,(H,27,31)(H,32,33)/t20-,21+,22+,23+/m1/s1
InChIKeyAIXXHRWMOHSAAM-LDVJMBRRSA-N
MW481.55 g/mol
LogP3.35
Rot. Bonds7

About (3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid

(3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid (PubChem CID 70822594) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is (3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
PubChem CID70822594
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name(3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC[C@@H]2[C@H]1[C@@H](Oc1ccccc1)CN2C(=O)O
InChIInChI=1S/C26H31N3O6/c1-17(2)22(27-25(31)34-16-18-9-5-3-6-10-18)24(30)28-14-13-20-23(28)21(15-29(20)26(32)33)35-19-11-7-4-8-12-19/h3-12,17,20-23H,13-16H2,1-2H3,(H,27,31)(H,32,33)/t20-,21+,22+,23+/m1/s1
InChIKeyAIXXHRWMOHSAAM-LDVJMBRRSA-N
XLogP3.35
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid with MolForge

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Related Compounds

benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67609028
tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate
CID 70822540
benzyl N-[(2S)-1-[2-[2-(cyclohexylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56985401
methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490
benzyl (3aR,6S,6aS)-6-(4-fluorophenoxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67891498
benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67607614
benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67891455
benzyl N-[1-[[1-[4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67608810
benzyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10696687
benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27535993
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid?
The IUPAC name of (3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid (CID 70822594) is (3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid.
What is the SMILES notation for (3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid?
The canonical SMILES for (3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC[C@@H]2[C@H]1[C@@H](Oc1ccccc1)CN2C(=O)O.
What is the InChIKey of (3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid?
The InChIKey is AIXXHRWMOHSAAM-LDVJMBRRSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-17(2)22(27-25(31)34-16-18-9-5-3-6-10-18)24(30)28-14-13-20-23(28)21(15-29(20)26(32)33)35-19-11-7-4-8-12-19/h3-12,17,20-23H,13-16H2,1-2H3,(H,27,31)(H,32,33)/t20-,21+,22+,23+/m1/s1.
What are the key properties of (3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid?
(3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid has a molecular weight of 481.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid is sourced from PubChem (CID 70822594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).