(3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C28H32F3N5O6 — CID 162695873

IUPAC(3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C28H32F3N5O6/c1-42-21-7-3-6-18-17(21)11-20(34-18)27(41)36-12-15-4-2-5-16(15)22(36)25(39)35-19(10-14-8-9-32-24(14)38)23(37)26(40)33-13-28(29,30)31/h3,6-7,11,14-16,19,22,34H,2,4-5,8-10,12-13H2,1H3,(H,32,38)(H,33,40)(H,35,39)/t14-,15-,16-,19-,22-/m0/s1
InChIKeyOUIWMSJVJAARIT-DXRNAMPVSA-N
MW591.59 g/mol
LogP1.68
Rot. Bonds9

About (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-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)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 162695873) has the molecular formula C28H32F3N5O6 and a molecular weight of 591.59 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID162695873
Molecular FormulaC28H32F3N5O6
Molecular Weight591.59 g/mol
Exact Mass591.23
IUPAC Name(3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C28H32F3N5O6/c1-42-21-7-3-6-18-17(21)11-20(34-18)27(41)36-12-15-4-2-5-16(15)22(36)25(39)35-19(10-14-8-9-32-24(14)38)23(37)26(40)33-13-28(29,30)31/h3,6-7,11,14-16,19,22,34H,2,4-5,8-10,12-13H2,1H3,(H,32,38)(H,33,40)(H,35,39)/t14-,15-,16-,19-,22-/m0/s1
InChIKeyOUIWMSJVJAARIT-DXRNAMPVSA-N
XLogP1.68
TPSA149.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 162695873) is (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NCC(F)(F)F)cc12.
What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is OUIWMSJVJAARIT-DXRNAMPVSA-N. The full InChI is InChI=1S/C28H32F3N5O6/c1-42-21-7-3-6-18-17(21)11-20(34-18)27(41)36-12-15-4-2-5-16(15)22(36)25(39)35-19(10-14-8-9-32-24(14)38)23(37)26(40)33-13-28(29,30)31/h3,6-7,11,14-16,19,22,34H,2,4-5,8-10,12-13H2,1H3,(H,32,38)(H,33,40)(H,35,39)/t14-,15-,16-,19-,22-/m0/s1.
What are the key properties of (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-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)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 591.59 g/mol, XLogP of 1.68, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,2,2-trifluoroethylamino)butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 162695873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).