1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C45H47F2N7O5 — CID 123689231

IUPAC1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(C(=O)N1CCCC1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](c4ccccc4F)N(C)C)cc3)o2)cc1)c1ccccc1F
InChIInChI=1S/C45H47F2N7O5/c1-51(2)39(32-11-5-7-13-34(32)46)44(57)53-25-9-15-36(53)41(55)49-30-21-17-28(18-22-30)38-27-48-43(59-38)29-19-23-31(24-20-29)50-42(56)37-16-10-26-54(37)45(58)40(52(3)4)33-12-6-8-14-35(33)47/h5-8,11-14,17-24,27,36-37,39-40H,9-10,15-16,25-26H2,1-4H3,(H,49,55)(H,50,56)/t36?,37-,39?,40-/m0/s1
InChIKeyGGKXFPCYBVCHSV-JOXLCOMISA-N
MW803.91 g/mol
LogP6.75
Rot. Bonds12

About 1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 123689231) has the molecular formula C45H47F2N7O5 and a molecular weight of 803.91 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID123689231
Molecular FormulaC45H47F2N7O5
Molecular Weight803.91 g/mol
Exact Mass803.36
IUPAC Name1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)C(C(=O)N1CCCC1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](c4ccccc4F)N(C)C)cc3)o2)cc1)c1ccccc1F
InChIInChI=1S/C45H47F2N7O5/c1-51(2)39(32-11-5-7-13-34(32)46)44(57)53-25-9-15-36(53)41(55)49-30-21-17-28(18-22-30)38-27-48-43(59-38)29-19-23-31(24-20-29)50-42(56)37-16-10-26-54(37)45(58)40(52(3)4)33-12-6-8-14-35(33)47/h5-8,11-14,17-24,27,36-37,39-40H,9-10,15-16,25-26H2,1-4H3,(H,49,55)(H,50,56)/t36?,37-,39?,40-/m0/s1
InChIKeyGGKXFPCYBVCHSV-JOXLCOMISA-N
XLogP6.75
TPSA131.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.91
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 87352460
[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 58533074
1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 118691640
1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
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(2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 67313325
1-(2,5-dimethylfuran-3-carbonyl)-N-[4-[2-[4-[[1-(2,5-dimethylfuran-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 77264898
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CID 123562081
(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide
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CID 67314049
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(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768646
(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 59450004

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 123689231) is 1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is CN(C)C(C(=O)N1CCCC1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](c4ccccc4F)N(C)C)cc3)o2)cc1)c1ccccc1F.
What is the InChIKey of 1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is GGKXFPCYBVCHSV-JOXLCOMISA-N. The full InChI is InChI=1S/C45H47F2N7O5/c1-51(2)39(32-11-5-7-13-34(32)46)44(57)53-25-9-15-36(53)41(55)49-30-21-17-28(18-22-30)38-27-48-43(59-38)29-19-23-31(24-20-29)50-42(56)37-16-10-26-54(37)45(58)40(52(3)4)33-12-6-8-14-35(33)47/h5-8,11-14,17-24,27,36-37,39-40H,9-10,15-16,25-26H2,1-4H3,(H,49,55)(H,50,56)/t36?,37-,39?,40-/m0/s1.
What are the key properties of 1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 803.91 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123689231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).