(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

C25H36N4O4S — CID 58446289

IUPAC(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
SMILESCC[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2S(C)(=O)=O
InChIInChI=1S/C25H36N4O4S/c1-6-16(4)24(30)27-20(7-2)25(31)28-11-10-22-23(28)19(14-29(22)34(5,32)33)18-13-26-21-12-15(3)8-9-17(18)21/h8-9,12-13,16,19-20,22-23,26H,6-7,10-11,14H2,1-5H3,(H,27,30)/t16-,19-,20+,22-,23-/m1/s1
InChIKeyOAHKELGXAJTCEG-IHWDNLPISA-N
MW488.65 g/mol
LogP2.75
Rot. Bonds7

About (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

(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 (PubChem CID 58446289) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58446289
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Name(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
SMILESCC[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2S(C)(=O)=O
InChIInChI=1S/C25H36N4O4S/c1-6-16(4)24(30)27-20(7-2)25(31)28-11-10-22-23(28)19(14-29(22)34(5,32)33)18-13-26-21-12-15(3)8-9-17(18)21/h8-9,12-13,16,19-20,22-23,26H,6-7,10-11,14H2,1-5H3,(H,27,30)/t16-,19-,20+,22-,23-/m1/s1
InChIKeyOAHKELGXAJTCEG-IHWDNLPISA-N
XLogP2.75
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide
CID 58446317
(2R)-N-[(1S)-2-[(3aR,6R,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
CID 58446132
tert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate
CID 143960701
(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxopropan-2-yl]-2-methylbutanamide
CID 58446203
N-[1-[6-(6-fluoro-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-(methylamino)propanamide
CID 67407123
tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate
CID 67412114
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;(2R)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-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-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-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,6aR)-4-cyclopentyl-6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]-2-methylbutanamide;(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 159836955
(2R)-N-[(2S,7R,10S)-7-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carbonyl]-1-[(3aR,6S,6aR)-6-[(3,4-difluorophenoxy)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-10-(methylamino)-1,9-dioxoundecan-2-yl]-2-methylbutanamide
CID 158530435
(2S)-N-[(2S)-1-[(3aR,6S,6aR)-4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 45136912
(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
N-[1-[4-cyclopentyl-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 67409006

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)C(=O)N[C@@H](CC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2S(C)(=O)=O.
What is the InChIKey of (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?
The InChIKey is OAHKELGXAJTCEG-IHWDNLPISA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-6-16(4)24(30)27-20(7-2)25(31)28-11-10-22-23(28)19(14-29(22)34(5,32)33)18-13-26-21-12-15(3)8-9-17(18)21/h8-9,12-13,16,19-20,22-23,26H,6-7,10-11,14H2,1-5H3,(H,27,30)/t16-,19-,20+,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.65 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58446289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).