(2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

C40H51N7O — CID 129143941

IUPAC(2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCC[C@H]1C1NC=C(c2ccc(-c3ccc(C#CC4=CNC([C@@H]5CCCN5)N4)c4c3C3(CCCC3)CC4)cc2)N1
InChIInChI=1S/C40H51N7O/c1-25(2)36(41)39(48)47-22-6-8-34(47)38-44-24-33(46-38)28-11-9-26(10-12-28)30-16-14-27(31-17-20-40(35(30)31)18-3-4-19-40)13-15-29-23-43-37(45-29)32-7-5-21-42-32/h9-12,14,16,23-25,32,34,36-38,42-46H,3-8,17-22,41H2,1-2H3/t32-,34-,36+,37?,38?/m0/s1
InChIKeyDEIJZHRDUNUZJD-ZSUHSUHYSA-N
MW645.90 g/mol
LogP4.37
Rot. Bonds6

About (2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one

(2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (PubChem CID 129143941) has the molecular formula C40H51N7O and a molecular weight of 645.90 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
PubChem CID129143941
Molecular FormulaC40H51N7O
Molecular Weight645.90 g/mol
Exact Mass645.42
IUPAC Name(2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCC[C@H]1C1NC=C(c2ccc(-c3ccc(C#CC4=CNC([C@@H]5CCCN5)N4)c4c3C3(CCCC3)CC4)cc2)N1
InChIInChI=1S/C40H51N7O/c1-25(2)36(41)39(48)47-22-6-8-34(47)38-44-24-33(46-38)28-11-9-26(10-12-28)30-16-14-27(31-17-20-40(35(30)31)18-3-4-19-40)13-15-29-23-43-37(45-29)32-7-5-21-42-32/h9-12,14,16,23-25,32,34,36-38,42-46H,3-8,17-22,41H2,1-2H3/t32-,34-,36+,37?,38?/m0/s1
InChIKeyDEIJZHRDUNUZJD-ZSUHSUHYSA-N
XLogP4.37
TPSA106.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.90
LogP ≤ 54.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one 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 (2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one (CID 129143941) is (2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is CC(C)[C@@H](N)C(=O)N1CCC[C@H]1C1NC=C(c2ccc(-c3ccc(C#CC4=CNC([C@@H]5CCCN5)N4)c4c3C3(CCCC3)CC4)cc2)N1.
What is the InChIKey of (2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is DEIJZHRDUNUZJD-ZSUHSUHYSA-N. The full InChI is InChI=1S/C40H51N7O/c1-25(2)36(41)39(48)47-22-6-8-34(47)38-44-24-33(46-38)28-11-9-26(10-12-28)30-16-14-27(31-17-20-40(35(30)31)18-3-4-19-40)13-15-29-23-43-37(45-29)32-7-5-21-42-32/h9-12,14,16,23-25,32,34,36-38,42-46H,3-8,17-22,41H2,1-2H3/t32-,34-,36+,37?,38?/m0/s1.
What are the key properties of (2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one?
(2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 645.90 g/mol, XLogP of 4.37, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-1-[(2S)-2-[4-[4-[7-[2-[2-[(2S)-pyrrolidin-2-yl]-2,3-dihydro-1H-imidazol-4-yl]ethynyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 129143941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).