(3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C29H35F2N3O4 — CID 163886140

IUPAC(3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(C(C)(F)F)cccc2[nH]1
InChIInChI=1S/C29H35F2N3O4/c1-3-24(35)22(13-16-7-5-12-25(16)36)33-27(37)26-18-9-4-8-17(18)15-34(26)28(38)23-14-19-20(29(2,30)31)10-6-11-21(19)32-23/h6,10-11,14,16-18,22,26,32H,3-5,7-9,12-13,15H2,1-2H3,(H,33,37)/t16-,17-,18-,22-,26-/m0/s1
InChIKeyQRDRYNMJGIBNTG-QYETVKHESA-N
MW527.61 g/mol
LogP4.74
Rot. Bonds8

About (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 163886140) has the molecular formula C29H35F2N3O4 and a molecular weight of 527.61 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID163886140
Molecular FormulaC29H35F2N3O4
Molecular Weight527.61 g/mol
Exact Mass527.26
IUPAC Name(3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(C(C)(F)F)cccc2[nH]1
InChIInChI=1S/C29H35F2N3O4/c1-3-24(35)22(13-16-7-5-12-25(16)36)33-27(37)26-18-9-4-8-17(18)15-34(26)28(38)23-14-19-20(29(2,30)31)10-6-11-21(19)32-23/h6,10-11,14,16-18,22,26,32H,3-5,7-9,12-13,15H2,1-2H3,(H,33,37)/t16-,17-,18-,22-,26-/m0/s1
InChIKeyQRDRYNMJGIBNTG-QYETVKHESA-N
XLogP4.74
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

(1S,3aR,7aS)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 163596197
2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936283
2-(3,6-dihydro-2H-furo[2,3-e]indole-7-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163673234
2-(4,6-dichloro-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163957853
(3S,3aS,6aR)-N-[(2S)-4-(2,2-difluoropropylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163836752
N-[4-(2,2-difluoropropylamino)-3,4-dioxo-1-(2-oxocyclopentyl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163936102
(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclohexyl]hexan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163987718
2-(4-chloro-5,7-difluoro-1H-indole-2-carbonyl)-N-[3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163684599
(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(6S)-7-oxospiro[2.5]octan-6-yl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163562758
(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-[(1S,5R)-5-methyl-2-oxocyclohexyl]-3-oxopentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163839407
ethyl 5-[(3S,3aS,6aR)-3-[[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 163973699
[3-[[2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carbonyl]amino]-2-oxo-4-(2-oxocyclopentyl)butoxy]-methylphosphinic acid
CID 163923389

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 163886140) is (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(C(C)(F)F)cccc2[nH]1.
What is the InChIKey of (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is QRDRYNMJGIBNTG-QYETVKHESA-N. The full InChI is InChI=1S/C29H35F2N3O4/c1-3-24(35)22(13-16-7-5-12-25(16)36)33-27(37)26-18-9-4-8-17(18)15-34(26)28(38)23-14-19-20(29(2,30)31)10-6-11-21(19)32-23/h6,10-11,14,16-18,22,26,32H,3-5,7-9,12-13,15H2,1-2H3,(H,33,37)/t16-,17-,18-,22-,26-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[(2S)-3-oxo-1-[(1S)-2-oxocyclopentyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 163886140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).