(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

C26H38N4O5S — CID 58446236

IUPAC(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
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2S(C)(=O)=O)[C@@H](C)OC
InChIInChI=1S/C26H38N4O5S/c1-7-16(3)25(31)28-23(17(4)35-5)26(32)29-11-10-22-24(29)20(14-30(22)36(6,33)34)19-13-27-21-12-15(2)8-9-18(19)21/h8-9,12-13,16-17,20,22-24,27H,7,10-11,14H2,1-6H3,(H,28,31)/t16-,17-,20-,22-,23+,24-/m1/s1
InChIKeyKNYRPVCIHHXNSG-VWUQPSBSSA-N
MW518.68 g/mol
LogP2.37
Rot. Bonds8

About (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

(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 (PubChem CID 58446236) has the molecular formula C26H38N4O5S and a molecular weight of 518.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58446236
Molecular FormulaC26H38N4O5S
Molecular Weight518.68 g/mol
Exact Mass518.26
IUPAC Name(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
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2S(C)(=O)=O)[C@@H](C)OC
InChIInChI=1S/C26H38N4O5S/c1-7-16(3)25(31)28-23(17(4)35-5)26(32)29-11-10-22-24(29)20(14-30(22)36(6,33)34)19-13-27-21-12-15(2)8-9-18(19)21/h8-9,12-13,16-17,20,22-24,27H,7,10-11,14H2,1-6H3,(H,28,31)/t16-,17-,20-,22-,23+,24-/m1/s1
InChIKeyKNYRPVCIHHXNSG-VWUQPSBSSA-N
XLogP2.37
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(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
(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
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
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-[(2S,3R)-1-[(3aR,6S,6aS)-6-(4-fluorophenoxy)-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 67892132
(2S)-N-[(2S)-1-[(6S,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 143960674
(2S)-N-[(2S,3R)-1-[(3aR,6R,6aR)-6-(1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 58446269
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(C)ccc13)CN2S(C)(=O)=O)[C@@H](C)OC.
What is the InChIKey of (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?
The InChIKey is KNYRPVCIHHXNSG-VWUQPSBSSA-N. The full InChI is InChI=1S/C26H38N4O5S/c1-7-16(3)25(31)28-23(17(4)35-5)26(32)29-11-10-22-24(29)20(14-30(22)36(6,33)34)19-13-27-21-12-15(2)8-9-18(19)21/h8-9,12-13,16-17,20,22-24,27H,7,10-11,14H2,1-6H3,(H,28,31)/t16-,17-,20-,22-,23+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.68 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58446236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).