(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide

C30H41N3O5S — CID 158105129

IUPAC(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Cc1ccc3ccccc3c1)CN2S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C30H41N3O5S/c1-7-19(2)28(35)31-27(30(3,4)5)29(36)32-15-14-24-26(32)23(18-33(24)39(6,37)38)25(34)17-20-12-13-21-10-8-9-11-22(21)16-20/h8-13,16,19,23-24,26-27H,7,14-15,17-18H2,1-6H3,(H,31,35)/t19-,23-,24-,26-,27-/m1/s1
InChIKeyKDSOLGZBAIWDSF-TUMOOCHZSA-N
MW555.74 g/mol
LogP3.39
Rot. Bonds8

About (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide

(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 158105129) has the molecular formula C30H41N3O5S and a molecular weight of 555.74 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
PubChem CID158105129
Molecular FormulaC30H41N3O5S
Molecular Weight555.74 g/mol
Exact Mass555.28
IUPAC Name(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Cc1ccc3ccccc3c1)CN2S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C30H41N3O5S/c1-7-19(2)28(35)31-27(30(3,4)5)29(36)32-15-14-24-26(32)23(18-33(24)39(6,37)38)25(34)17-20-12-13-21-10-8-9-11-22(21)16-20/h8-13,16,19,23-24,26-27H,7,14-15,17-18H2,1-6H3,(H,31,35)/t19-,23-,24-,26-,27-/m1/s1
InChIKeyKDSOLGZBAIWDSF-TUMOOCHZSA-N
XLogP3.39
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.74
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide with MolForge

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Related Compounds

(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-5-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
CID 159672827
(3aR,6S,6aR)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-methylsulfonyl-N-quinolin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxamide
CID 67478002
(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-(2-methylpropylsulfonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 161097452
(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 157291769
(2R)-N-[(2S)-1-[(3aR,6S,6aS)-4-cyclopentyl-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 158276528
[(3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-(propan-2-ylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-yl] N-propan-2-ylcarbamate
CID 158787490
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 11476147
(2R)-N-[(1S)-2-[(3aR,6S,6aR)-6-(3,3-diphenylpropanoyl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(3aR,6S,6aR)-6-[3-(4-methylphenyl)propanoyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(3aR,6S,6aR)-4-methylsulfonyl-6-(3-phenylpropanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(3aR,6S,6aR)-4-methylsulfonyl-6-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
CID 158143991
(2R)-N-[(2S)-1-[(3aR,6S,6aR)-6-(6-methyl-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide
CID 58446289
(2R)-N-[(2S)-1-[(3aR,6S,6aS)-4-cyclopentyl-6-(3-fluoro-4-methylphenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aS)-4-ethyl-6-(3-fluoro-4-methylphenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(3aR,6S,6aS)-6-(3-fluoro-4-methylphenoxy)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S,3R)-1-[(3aR,6S,6aS)-6-(3-fluoro-4-methylphenoxy)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3-fluoro-4-methylphenoxy)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3-fluoro-4-methylphenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 160692861
tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-(naphthalen-1-ylcarbamoyl)-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 67476423
(2R)-N-[(2S,3R)-1-[(3aR,6S,6aR)-6-(6-methyl-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-methylbutanamide
CID 58446236

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide (CID 158105129) is (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Cc1ccc3ccccc3c1)CN2S(C)(=O)=O)C(C)(C)C.
What is the InChIKey of (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?
The InChIKey is KDSOLGZBAIWDSF-TUMOOCHZSA-N. The full InChI is InChI=1S/C30H41N3O5S/c1-7-19(2)28(35)31-27(30(3,4)5)29(36)32-15-14-24-26(32)23(18-33(24)39(6,37)38)25(34)17-20-12-13-21-10-8-9-11-22(21)16-20/h8-13,16,19,23-24,26-27H,7,14-15,17-18H2,1-6H3,(H,31,35)/t19-,23-,24-,26-,27-/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide?
(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide has a molecular weight of 555.74 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-methylsulfonyl-6-(2-naphthalen-2-ylacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 158105129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).