3-[(2S)-4-(cyclohexylamino)-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

C32H39F2N5O6 — CID 162712485

IUPAC3-[(2S)-4-(cyclohexylamino)-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)NC2CCCCC2)C2CCCC2CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C32H39F2N5O6/c33-31(34)45-25-11-5-10-23-20(25)15-24(38-23)29(43)39-16-18-6-4-9-21(18)32(39,30(35)44)22(14-17-12-13-36-27(17)41)26(40)28(42)37-19-7-2-1-3-8-19/h5,10-11,15,17-19,21-22,31,38H,1-4,6-9,12-14,16H2,(H2,35,44)(H,36,41)(H,37,42)/t17-,18?,21?,22-,32?/m1/s1
InChIKeyHMKGANRTWHAXOU-MUFXJSMKSA-N
MW627.69 g/mol
LogP3.03
Rot. Bonds10

About 3-[(2S)-4-(cyclohexylamino)-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-(cyclohexylamino)-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 162712485) has the molecular formula C32H39F2N5O6 and a molecular weight of 627.69 g/mol. Its IUPAC name is 3-[(2S)-4-(cyclohexylamino)-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-(cyclohexylamino)-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 CID162712485
Molecular FormulaC32H39F2N5O6
Molecular Weight627.69 g/mol
Exact Mass627.29
IUPAC Name3-[(2S)-4-(cyclohexylamino)-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)NC2CCCCC2)C2CCCC2CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1
InChIInChI=1S/C32H39F2N5O6/c33-31(34)45-25-11-5-10-23-20(25)15-24(38-23)29(43)39-16-18-6-4-9-21(18)32(39,30(35)44)22(14-17-12-13-36-27(17)41)26(40)28(42)37-19-7-2-1-3-8-19/h5,10-11,15,17-19,21-22,31,38H,1-4,6-9,12-14,16H2,(H2,35,44)(H,36,41)(H,37,42)/t17-,18?,21?,22-,32?/m1/s1
InChIKeyHMKGANRTWHAXOU-MUFXJSMKSA-N
XLogP3.03
TPSA163.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.69
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2S)-4-(cyclohexylamino)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(cyclohexylamino)-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-(cyclohexylamino)-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 162712485) is 3-[(2S)-4-(cyclohexylamino)-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-(cyclohexylamino)-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-(cyclohexylamino)-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)NC2CCCCC2)C2CCCC2CN1C(=O)c1cc2c(OC(F)F)cccc2[nH]1.
What is the InChIKey of 3-[(2S)-4-(cyclohexylamino)-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 HMKGANRTWHAXOU-MUFXJSMKSA-N. The full InChI is InChI=1S/C32H39F2N5O6/c33-31(34)45-25-11-5-10-23-20(25)15-24(38-23)29(43)39-16-18-6-4-9-21(18)32(39,30(35)44)22(14-17-12-13-36-27(17)41)26(40)28(42)37-19-7-2-1-3-8-19/h5,10-11,15,17-19,21-22,31,38H,1-4,6-9,12-14,16H2,(H2,35,44)(H,36,41)(H,37,42)/t17-,18?,21?,22-,32?/m1/s1.
What are the key properties of 3-[(2S)-4-(cyclohexylamino)-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-(cyclohexylamino)-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 627.69 g/mol, XLogP of 3.03, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(cyclohexylamino)-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 162712485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).