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

C57H67N9O7 — CID 53302518

IUPAC1-[1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)[C@@H](C(=O)N1CCCC1(C)C(=O)N1CCCC1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@]4(C)CCCN4C(=O)[C@@H](c4ccccc4)N(C)C)cc3)o2)cc1)c1ccccc1
InChIInChI=1S/C57H67N9O7/c1-56(31-15-35-65(56)52(69)47(61(3)4)39-17-9-7-10-18-39)54(71)63-33-13-21-44(63)49(67)59-42-27-23-38(24-28-42)46-37-58-51(73-46)41-25-29-43(30-26-41)60-50(68)45-22-14-34-64(45)55(72)57(2)32-16-36-66(57)53(70)48(62(5)6)40-19-11-8-12-20-40/h7-12,17-20,23-30,37,44-45,47-48H,13-16,21-22,31-36H2,1-6H3,(H,59,67)(H,60,68)/t44?,45-,47+,48+,56?,57-/m0/s1
InChIKeyHIDCMMSNMHTEMC-GEAPEIQXSA-N
MW990.22 g/mol
LogP7.24
Rot. Bonds14

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

1-[1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 53302518) has the molecular formula C57H67N9O7 and a molecular weight of 990.22 g/mol. Its IUPAC name is 1-[1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID53302518
Molecular FormulaC57H67N9O7
Molecular Weight990.22 g/mol
Exact Mass989.52
IUPAC Name1-[1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)[C@@H](C(=O)N1CCCC1(C)C(=O)N1CCCC1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@]4(C)CCCN4C(=O)[C@@H](c4ccccc4)N(C)C)cc3)o2)cc1)c1ccccc1
InChIInChI=1S/C57H67N9O7/c1-56(31-15-35-65(56)52(69)47(61(3)4)39-17-9-7-10-18-39)54(71)63-33-13-21-44(63)49(67)59-42-27-23-38(24-28-42)46-37-58-51(73-46)41-25-29-43(30-26-41)60-50(68)45-22-14-34-64(45)55(72)57(2)32-16-36-66(57)53(70)48(62(5)6)40-19-11-8-12-20-40/h7-12,17-20,23-30,37,44-45,47-48H,13-16,21-22,31-36H2,1-6H3,(H,59,67)(H,60,68)/t44?,45-,47+,48+,56?,57-/m0/s1
InChIKeyHIDCMMSNMHTEMC-GEAPEIQXSA-N
XLogP7.24
TPSA171.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.22
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[4-[2-[3-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]phenyl]oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 76311162
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[3-[2-[3-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]phenyl]oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 76325666
(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53304128
N,N-diethyl-2-[4-[4-(5-ethyl-1,3-oxazol-2-yl)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055783
4-{[4-(2-Phenyl-1,3-oxazol-5-yl)phenyl]amino}-3-penten-2-one
CID 5310855
(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]oxazol-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 71520990
N-(2-pyrrolidin-1-ylethyl)-3-[5-[3-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]-1,3-oxazol-5-yl]phenyl]-1,3-oxazol-2-yl]aniline
CID 72192869
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]phenyl]oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 76329226
N,N-Dimethyl-4-(5-phenyl-1,3-oxazol-2-yl)aniline
CID 15134379
5-(4-Dimethylamino-phenyl)-2-phenyloxazole
CID 12062233
1-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-3-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]urea
CID 97579720
(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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 53302518) is 1-[1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is CN(C)[C@@H](C(=O)N1CCCC1(C)C(=O)N1CCCC1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@]4(C)CCCN4C(=O)[C@@H](c4ccccc4)N(C)C)cc3)o2)cc1)c1ccccc1.
What is the InChIKey of 1-[1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is HIDCMMSNMHTEMC-GEAPEIQXSA-N. The full InChI is InChI=1S/C57H67N9O7/c1-56(31-15-35-65(56)52(69)47(61(3)4)39-17-9-7-10-18-39)54(71)63-33-13-21-44(63)49(67)59-42-27-23-38(24-28-42)46-37-58-51(73-46)41-25-29-43(30-26-41)60-50(68)45-22-14-34-64(45)55(72)57(2)32-16-36-66(57)53(70)48(62(5)6)40-19-11-8-12-20-40/h7-12,17-20,23-30,37,44-45,47-48H,13-16,21-22,31-36H2,1-6H3,(H,59,67)(H,60,68)/t44?,45-,47+,48+,56?,57-/m0/s1.
What are the key properties of 1-[1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
1-[1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 990.22 g/mol, XLogP of 7.24, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53302518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).