(2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide

C24H28N4O4 — CID 171088082

IUPAC(2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C24H28N4O4/c29-13-17(10-16-8-9-25-22(16)30)26-23(31)21-12-15-5-3-7-20(15)28(21)24(32)19-11-14-4-1-2-6-18(14)27-19/h1-2,4,6,11,13,15-17,20-21,27H,3,5,7-10,12H2,(H,25,30)(H,26,31)/t15-,16-,17-,20-,21-/m0/s1
InChIKeyRMDNZQOUSTUIKO-RNEDXHKXSA-N
MW436.51 g/mol
LogP1.76
Rot. Bonds6

About (2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide

(2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide (PubChem CID 171088082) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
PubChem CID171088082
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C24H28N4O4/c29-13-17(10-16-8-9-25-22(16)30)26-23(31)21-12-15-5-3-7-20(15)28(21)24(32)19-11-14-4-1-2-6-18(14)27-19/h1-2,4,6,11,13,15-17,20-21,27H,3,5,7-10,12H2,(H,25,30)(H,26,31)/t15-,16-,17-,20-,21-/m0/s1
InChIKeyRMDNZQOUSTUIKO-RNEDXHKXSA-N
XLogP1.76
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide with MolForge

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Related Compounds

(2S,4S)-4-cyclohexyl-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pyrrolidine-2-carboxamide
CID 171088237
N-[2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]-1H-indole-2-carboxamide
CID 170263586
(2S,4S)-N-[(2S)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-cyclopropyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 169081468
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 146672918
N-[(2S)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-(1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 171418146
1,2-difluoro-4-methylcyclohexane;N-[2-oxo-2-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]ethyl]-1H-indole-2-carboxamide
CID 145343855
N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide
CID 166156937
(2S)-2-[[2-(1H-indol-2-yl)-2-oxoacetyl]amino]-2-(4-nitrophenyl)-N-[(2S)-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]acetamide
CID 171918803
(2S,4R)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 162695633
3-cyclopropyl-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 166936446
N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S,4S)-3,3,4-trimethyl-2-[[1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1H-indole-2-carboxamide
CID 166156941
(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 162695988

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
The IUPAC name of (2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide (CID 171088082) is (2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide.
What is the SMILES notation for (2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
The canonical SMILES for (2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of (2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
The InChIKey is RMDNZQOUSTUIKO-RNEDXHKXSA-N. The full InChI is InChI=1S/C24H28N4O4/c29-13-17(10-16-8-9-25-22(16)30)26-23(31)21-12-15-5-3-7-20(15)28(21)24(32)19-11-14-4-1-2-6-18(14)27-19/h1-2,4,6,11,13,15-17,20-21,27H,3,5,7-10,12H2,(H,25,30)(H,26,31)/t15-,16-,17-,20-,21-/m0/s1.
What are the key properties of (2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
(2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide is sourced from PubChem (CID 171088082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).