(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C32H41FN6O2 — CID 45137640

IUPAC(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2Cc1cccnc1)C1CCCCC1
InChIInChI=1S/C32H41FN6O2/c1-20(34-2)31(40)37-29(22-8-4-3-5-9-22)32(41)39-14-12-28-30(39)26(19-38(28)18-21-7-6-13-35-16-21)25-17-36-27-15-23(33)10-11-24(25)27/h6-7,10-11,13,15-17,20,22,26,28-30,34,36H,3-5,8-9,12,14,18-19H2,1-2H3,(H,37,40)/t20-,26+,28+,29-,30+/m0/s1
InChIKeyBDJODIRESHTDBJ-KKQAPILSSA-N
MW560.72 g/mol
LogP3.94
Rot. Bonds8

About (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 45137640) has the molecular formula C32H41FN6O2 and a molecular weight of 560.72 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID45137640
Molecular FormulaC32H41FN6O2
Molecular Weight560.72 g/mol
Exact Mass560.33
IUPAC Name(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2Cc1cccnc1)C1CCCCC1
InChIInChI=1S/C32H41FN6O2/c1-20(34-2)31(40)37-29(22-8-4-3-5-9-22)32(41)39-14-12-28-30(39)26(19-38(28)18-21-7-6-13-35-16-21)25-17-36-27-15-23(33)10-11-24(25)27/h6-7,10-11,13,15-17,20,22,26,28-30,34,36H,3-5,8-9,12,14,18-19H2,1-2H3,(H,37,40)/t20-,26+,28+,29-,30+/m0/s1
InChIKeyBDJODIRESHTDBJ-KKQAPILSSA-N
XLogP3.94
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Related Compounds

(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(2,2,2-trifluoroacetyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 45137796
(2S)-N-[2-[(3aR,6S,6aR)-1-[2-cyclohexylidene-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 143960887
(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
(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
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
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(1-benzyl-6-fluoroindol-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 45138851
ethyl 2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6-(6-fluoro-1H-indol-3-yl)-2,5,6,6a-tetrahydropyrrolo[3,2-b]pyrrol-4-yl]acetate
CID 67407566
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
benzyl 4-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-6a-(6-fluoro-1H-indol-3-yl)-6-hydroxy-3,3a,5,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 67410861
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-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58446149
benzyl (3S)-4-[2-cyclohexyl-2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoylamino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 123187485

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 45137640) is (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2Cc1cccnc1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is BDJODIRESHTDBJ-KKQAPILSSA-N. The full InChI is InChI=1S/C32H41FN6O2/c1-20(34-2)31(40)37-29(22-8-4-3-5-9-22)32(41)39-14-12-28-30(39)26(19-38(28)18-21-7-6-13-35-16-21)25-17-36-27-15-23(33)10-11-24(25)27/h6-7,10-11,13,15-17,20,22,26,28-30,34,36H,3-5,8-9,12,14,18-19H2,1-2H3,(H,37,40)/t20-,26+,28+,29-,30+/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 560.72 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3aR,6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 45137640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).