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

C45H47F2N7O5 — CID 53303602

IUPAC(2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[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)N1CCC[C@H]1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(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-CCYZPRJQSA-N
MW803.91 g/mol
LogP6.75
Rot. Bonds12

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

(2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 53303602) has the molecular formula C45H47F2N7O5 and a molecular weight of 803.91 g/mol. Its IUPAC name is (2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID53303602
Molecular FormulaC45H47F2N7O5
Molecular Weight803.91 g/mol
Exact Mass803.36
IUPAC Name(2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[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)N1CCC[C@H]1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(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-CCYZPRJQSA-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 (2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 53303602) is (2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[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 (2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[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)N1CCC[C@H]1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(c4ccccc4F)N(C)C)cc3)o2)cc1)c1ccccc1F.
What is the InChIKey of (2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is GGKXFPCYBVCHSV-CCYZPRJQSA-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 (2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[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 (2S)-1-[2-(dimethylamino)-2-(2-fluorophenyl)acetyl]-N-[4-[2-[4-[[(2S)-1-[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 53303602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).