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

C33H35F2N5O6 — CID 162712494

IUPAC3-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESNC(=O)C1([C@H](C[C@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)C2CCCC2CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C33H35F2N5O6/c34-32(35)46-26-11-5-10-24-21(26)15-25(39-24)30(44)40-17-20-8-4-9-22(20)33(40,31(36)45)23(14-19-12-13-37-28(19)42)27(41)29(43)38-16-18-6-2-1-3-7-18/h1-3,5-7,10-11,15,19-20,22-23,32,39H,4,8-9,12-14,16-17H2,(H2,36,45)(H,37,42)(H,38,43)/t19-,20?,22?,23-,33?/m1/s1
InChIKeyWUZYITHXUAJIQT-VYFMEMBGSA-N
MW635.67 g/mol
LogP2.89
Rot. Bonds11

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

3-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 162712494) has the molecular formula C33H35F2N5O6 and a molecular weight of 635.67 g/mol. Its IUPAC name is 3-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name3-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID162712494
Molecular FormulaC33H35F2N5O6
Molecular Weight635.67 g/mol
Exact Mass635.26
IUPAC Name3-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESNC(=O)C1([C@H](C[C@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)C2CCCC2CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C33H35F2N5O6/c34-32(35)46-26-11-5-10-24-21(26)15-25(39-24)30(44)40-17-20-8-4-9-22(20)33(40,31(36)45)23(14-19-12-13-37-28(19)42)27(41)29(43)38-16-18-6-2-1-3-7-18/h1-3,5-7,10-11,15,19-20,22-23,32,39H,4,8-9,12-14,16-17H2,(H2,36,45)(H,37,42)(H,38,43)/t19-,20?,22?,23-,33?/m1/s1
InChIKeyWUZYITHXUAJIQT-VYFMEMBGSA-N
XLogP2.89
TPSA163.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.67
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of 3-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide (CID 162712494) is 3-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for 3-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for 3-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is NC(=O)C1([C@H](C[C@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)C2CCCC2CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1.
What is the InChIKey of 3-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is WUZYITHXUAJIQT-VYFMEMBGSA-N. The full InChI is InChI=1S/C33H35F2N5O6/c34-32(35)46-26-11-5-10-24-21(26)15-25(39-24)30(44)40-17-20-8-4-9-22(20)33(40,31(36)45)23(14-19-12-13-37-28(19)42)27(41)29(43)38-16-18-6-2-1-3-7-18/h1-3,5-7,10-11,15,19-20,22-23,32,39H,4,8-9,12-14,16-17H2,(H2,36,45)(H,37,42)(H,38,43)/t19-,20?,22?,23-,33?/m1/s1.
What are the key properties of 3-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide?
3-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 635.67 g/mol, XLogP of 2.89, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 162712494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).