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

C33H35F2N5O6 — CID 162682009

IUPAC(3S,3aS,6aR)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C33H35F2N5O6/c34-33(35)46-26-11-5-10-23-22(26)15-25(38-23)32(45)40-17-20-8-4-9-21(20)27(40)30(43)39-24(14-19-12-13-36-29(19)42)28(41)31(44)37-16-18-6-2-1-3-7-18/h1-3,5-7,10-11,15,19-21,24,27,33,38H,4,8-9,12-14,16-17H2,(H,36,42)(H,37,44)(H,39,43)/t19-,20-,21-,24-,27-/m0/s1
InChIKeyTVAAJDSWWWGDRE-MXGYQCRBSA-N
MW635.67 g/mol
LogP2.91
Rot. Bonds11

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

(3S,3aS,6aR)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 162682009) has the molecular formula C33H35F2N5O6 and a molecular weight of 635.67 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-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)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID162682009
Molecular FormulaC33H35F2N5O6
Molecular Weight635.67 g/mol
Exact Mass635.26
IUPAC Name(3S,3aS,6aR)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C33H35F2N5O6/c34-33(35)46-26-11-5-10-23-22(26)15-25(38-23)32(45)40-17-20-8-4-9-21(20)27(40)30(43)39-24(14-19-12-13-36-29(19)42)28(41)31(44)37-16-18-6-2-1-3-7-18/h1-3,5-7,10-11,15,19-21,24,27,33,38H,4,8-9,12-14,16-17H2,(H,36,42)(H,37,44)(H,39,43)/t19-,20-,21-,24-,27-/m0/s1
InChIKeyTVAAJDSWWWGDRE-MXGYQCRBSA-N
XLogP2.91
TPSA149.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.67
LogP ≤ 52.91
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)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-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)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-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)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 162682009) is (3S,3aS,6aR)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-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)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-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)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1.
What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is TVAAJDSWWWGDRE-MXGYQCRBSA-N. The full InChI is InChI=1S/C33H35F2N5O6/c34-33(35)46-26-11-5-10-23-22(26)15-25(38-23)32(45)40-17-20-8-4-9-21(20)27(40)30(43)39-24(14-19-12-13-36-29(19)42)28(41)31(44)37-16-18-6-2-1-3-7-18/h1-3,5-7,10-11,15,19-21,24,27,33,38H,4,8-9,12-14,16-17H2,(H,36,42)(H,37,44)(H,39,43)/t19-,20-,21-,24-,27-/m0/s1.
What are the key properties of (3S,3aS,6aR)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 635.67 g/mol, XLogP of 2.91, 11 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)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 162682009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).