(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C45H44N8O2 — CID 67145892

IUPAC(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5c[nH]c6ccccc56)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H44N8O2/c1-51(2)41(33-10-4-3-5-11-33)45(55)53-25-9-15-40(53)43-48-28-38(50-43)32-22-18-30(19-23-32)29-16-20-31(21-17-29)37-27-47-42(49-37)39-14-8-24-52(39)44(54)35-26-46-36-13-7-6-12-34(35)36/h3-7,10-13,16-23,26-28,39-41,46H,8-9,14-15,24-25H2,1-2H3,(H,47,49)(H,48,50)/t39-,40-,41+/m0/s1
InChIKeyOTJGRZFANHEUAN-YZBUDRBASA-N
MW728.90 g/mol
LogP8.56
Rot. Bonds9

About (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 67145892) has the molecular formula C45H44N8O2 and a molecular weight of 728.90 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID67145892
Molecular FormulaC45H44N8O2
Molecular Weight728.90 g/mol
Exact Mass728.36
IUPAC Name(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5c[nH]c6ccccc56)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C45H44N8O2/c1-51(2)41(33-10-4-3-5-11-33)45(55)53-25-9-15-40(53)43-48-28-38(50-43)32-22-18-30(19-23-32)29-16-20-31(21-17-29)37-27-47-42(49-37)39-14-8-24-52(39)44(54)35-26-46-36-13-7-6-12-34(35)36/h3-7,10-13,16-23,26-28,39-41,46H,8-9,14-15,24-25H2,1-2H3,(H,47,49)(H,48,50)/t39-,40-,41+/m0/s1
InChIKeyOTJGRZFANHEUAN-YZBUDRBASA-N
XLogP8.56
TPSA117.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.90
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 67145892) is (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)c5c[nH]c6ccccc56)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is OTJGRZFANHEUAN-YZBUDRBASA-N. The full InChI is InChI=1S/C45H44N8O2/c1-51(2)41(33-10-4-3-5-11-33)45(55)53-25-9-15-40(53)43-48-28-38(50-43)32-22-18-30(19-23-32)29-16-20-31(21-17-29)37-27-47-42(49-37)39-14-8-24-52(39)44(54)35-26-46-36-13-7-6-12-34(35)36/h3-7,10-13,16-23,26-28,39-41,46H,8-9,14-15,24-25H2,1-2H3,(H,47,49)(H,48,50)/t39-,40-,41+/m0/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 728.90 g/mol, XLogP of 8.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(1H-indole-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 67145892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).