(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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

C28H34N4O5 — CID 163916208

IUPAC(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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
SMILESCCC(=O)[C@H](C[C@H]1C(=O)N[C@@H]2C[C@@H]21)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C28H34N4O5/c1-3-23(33)21(11-17-16-10-20(16)30-26(17)34)31-27(35)25-15-7-4-6-14(15)13-32(25)28(36)22-12-18-19(29-22)8-5-9-24(18)37-2/h5,8-9,12,14-17,20-21,25,29H,3-4,6-7,10-11,13H2,1-2H3,(H,30,34)(H,31,35)/t14-,15-,16+,17+,20+,21-,25-/m0/s1
InChIKeyQJJXMSUOJKFWHA-VOSQAISESA-N
MW506.60 g/mol
LogP2.41
Rot. Bonds8

About (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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

(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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 (PubChem CID 163916208) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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
PubChem CID163916208
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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
SMILESCCC(=O)[C@H](C[C@H]1C(=O)N[C@@H]2C[C@@H]21)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C28H34N4O5/c1-3-23(33)21(11-17-16-10-20(16)30-26(17)34)31-27(35)25-15-7-4-6-14(15)13-32(25)28(36)22-12-18-19(29-22)8-5-9-24(18)37-2/h5,8-9,12,14-17,20-21,25,29H,3-4,6-7,10-11,13H2,1-2H3,(H,30,34)(H,31,35)/t14-,15-,16+,17+,20+,21-,25-/m0/s1
InChIKeyQJJXMSUOJKFWHA-VOSQAISESA-N
XLogP2.41
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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 with MolForge

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Related Compounds

(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
(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
(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)-N-[(2S)-1-[(3R,3aR,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-3-yl]-4-hydroxy-3-oxobutan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-3-oxopentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-1-[(1R,2S)-2-methyl-5-oxocyclopentyl]-3-oxopentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S,2R,5S)-3-oxo-2-bicyclo[3.2.0]heptanyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide;(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1S,2R,5S)-3-oxo-2-bicyclo[3.1.0]hexanyl]pentan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 163497995
(3S,3aS,6aR)-N-[(2S)-4-hydroxy-1-[(1R,2S)-2-methyl-6-oxocyclohexyl]-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 163456766
(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
(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
(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
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
(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
[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-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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?
The IUPAC name of (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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 163916208) is (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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.
What is the SMILES notation for (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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?
The canonical SMILES for (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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 is CCC(=O)[C@H](C[C@H]1C(=O)N[C@@H]2C[C@@H]21)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(OC)cccc2[nH]1.
What is the InChIKey of (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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?
The InChIKey is QJJXMSUOJKFWHA-VOSQAISESA-N. The full InChI is InChI=1S/C28H34N4O5/c1-3-23(33)21(11-17-16-10-20(16)30-26(17)34)31-27(35)25-15-7-4-6-14(15)13-32(25)28(36)22-12-18-19(29-22)8-5-9-24(18)37-2/h5,8-9,12,14-17,20-21,25,29H,3-4,6-7,10-11,13H2,1-2H3,(H,30,34)(H,31,35)/t14-,15-,16+,17+,20+,21-,25-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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?
(3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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 has a molecular weight of 506.60 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(1R,4R,5R)-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 is sourced from PubChem (CID 163916208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).