(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

C23H33N5O3 — CID 143960674

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2NC[C@H](c3c[nH]c4ccccc34)[C@H]21)C(C)OC
InChIInChI=1S/C23H33N5O3/c1-13(24-3)22(29)27-20(14(2)31-4)23(30)28-10-9-19-21(28)17(12-26-19)16-11-25-18-8-6-5-7-15(16)18/h5-8,11,13-14,17,19-21,24-26H,9-10,12H2,1-4H3,(H,27,29)/t13-,14?,17+,19?,20-,21+/m0/s1
InChIKeyMOIZOMCYPKFWQB-OSYPYTEDSA-N
MW427.55 g/mol
LogP0.95
Rot. Bonds7

About (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

(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 (PubChem CID 143960674) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143960674
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2NC[C@H](c3c[nH]c4ccccc34)[C@H]21)C(C)OC
InChIInChI=1S/C23H33N5O3/c1-13(24-3)22(29)27-20(14(2)31-4)23(30)28-10-9-19-21(28)17(12-26-19)16-11-25-18-8-6-5-7-15(16)18/h5-8,11,13-14,17,19-21,24-26H,9-10,12H2,1-4H3,(H,27,29)/t13-,14?,17+,19?,20-,21+/m0/s1
InChIKeyMOIZOMCYPKFWQB-OSYPYTEDSA-N
XLogP0.95
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
2-amino-N-[1-[6-(1-benzyl-6-fluoroindol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]propanamide
CID 75095741
(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,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
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
N-[1-cyclohexyl-2-oxo-2-(6-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)ethyl]-2-(methylamino)propanamide
CID 75288174
(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
bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane
CID 143960851
tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 143960918
(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 73295228

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC2NC[C@H](c3c[nH]c4ccccc34)[C@H]21)C(C)OC.
What is the InChIKey of (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?
The InChIKey is MOIZOMCYPKFWQB-OSYPYTEDSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-13(24-3)22(29)27-20(14(2)31-4)23(30)28-10-9-19-21(28)17(12-26-19)16-11-25-18-8-6-5-7-15(16)18/h5-8,11,13-14,17,19-21,24-26H,9-10,12H2,1-4H3,(H,27,29)/t13-,14?,17+,19?,20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 427.55 g/mol, XLogP of 0.95, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143960674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).