(3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C28H33ClN4O6 — CID 162695754

IUPAC(3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCOc1cc(Cl)cc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CC4(CC4)NC3=O)C(=O)CO)cc12
InChIInChI=1S/C28H33ClN4O6/c1-39-23-9-16(29)8-19-18(23)10-21(30-19)27(38)33-12-14-3-2-4-17(14)24(33)26(37)31-20(22(35)13-34)7-15-11-28(5-6-28)32-25(15)36/h8-10,14-15,17,20,24,30,34H,2-7,11-13H2,1H3,(H,31,37)(H,32,36)/t14-,15+,17-,20-,24-/m0/s1
InChIKeyYKFOJGYRYNVFJK-NNUCYPITSA-N
MW557.05 g/mol
LogP2.18
Rot. Bonds8

About (3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 162695754) has the molecular formula C28H33ClN4O6 and a molecular weight of 557.05 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID162695754
Molecular FormulaC28H33ClN4O6
Molecular Weight557.05 g/mol
Exact Mass556.21
IUPAC Name(3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCOc1cc(Cl)cc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CC4(CC4)NC3=O)C(=O)CO)cc12
InChIInChI=1S/C28H33ClN4O6/c1-39-23-9-16(29)8-19-18(23)10-21(30-19)27(38)33-12-14-3-2-4-17(14)24(33)26(37)31-20(22(35)13-34)7-15-11-28(5-6-28)32-25(15)36/h8-10,14-15,17,20,24,30,34H,2-7,11-13H2,1H3,(H,31,37)(H,32,36)/t14-,15+,17-,20-,24-/m0/s1
InChIKeyYKFOJGYRYNVFJK-NNUCYPITSA-N
XLogP2.18
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.05
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Related Compounds

2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-(methylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166840251
2-(4,6-dichloro-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 166936323
2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(5-oxo-4-azaspiro[2.4]heptan-6-yl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;2-(4,6-dichloro-1H-indole-2-carbonyl)-N-[3-oxo-1-(5-oxo-4-azaspiro[2.4]heptan-6-yl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;2-(4-methoxy-1H-indole-2-carbonyl)-N-[4-methyl-3-oxo-1-(2-oxocyclopentyl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(3-oxo-2-azabicyclo[3.2.0]heptan-4-yl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;2-(4-methoxy-1H-indole-2-carbonyl)-N-[3-oxo-1-(3-oxo-2-azabicyclo[3.1.0]hexan-4-yl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163434604
(3S,3aS,6aR)-N-[4-hydroxy-3-oxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936350
(1S,3aR,7aS)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxamide
CID 166936494
(3S,3aS,6aR)-N-[(2S)-4-butoxy-1-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162695557
(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
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-[4-hydroxy-3-oxo-1-[(3R)-3,5,5-trimethyl-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936952
(3S)-N-[4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 175447378
2-[4-methoxy-6-(trifluoromethyl)-1H-indole-2-carbonyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163861354
(3S,3aS,6aR)-2-(7-bromo-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 162695701

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 162695754) is (3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-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-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is COc1cc(Cl)cc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CC4(CC4)NC3=O)C(=O)CO)cc12.
What is the InChIKey of (3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is YKFOJGYRYNVFJK-NNUCYPITSA-N. The full InChI is InChI=1S/C28H33ClN4O6/c1-39-23-9-16(29)8-19-18(23)10-21(30-19)27(38)33-12-14-3-2-4-17(14)24(33)26(37)31-20(22(35)13-34)7-15-11-28(5-6-28)32-25(15)36/h8-10,14-15,17,20,24,30,34H,2-7,11-13H2,1H3,(H,31,37)(H,32,36)/t14-,15+,17-,20-,24-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 557.05 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-(6-chloro-4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-4-hydroxy-3-oxo-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 162695754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).