(3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide

C30H28N6O6 — CID 51036865

IUPAC(3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(NC(=O)[C@H]3CCN(C(=O)c4cnco4)C3)cc2)cc1)[C@@H]1CCN(C(=O)c2cnco2)C1
InChIInChI=1S/C30H28N6O6/c37-27(21-9-11-35(15-21)29(39)25-13-31-17-41-25)33-23-5-1-19(2-6-23)20-3-7-24(8-4-20)34-28(38)22-10-12-36(16-22)30(40)26-14-32-18-42-26/h1-8,13-14,17-18,21-22H,9-12,15-16H2,(H,33,37)(H,34,38)/t21-,22+
InChIKeyJONAYVOHIMYCCE-SZPZYZBQSA-N
MW568.59 g/mol
LogP3.53
Rot. Bonds7

About (3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide

(3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide (PubChem CID 51036865) has the molecular formula C30H28N6O6 and a molecular weight of 568.59 g/mol. Its IUPAC name is (3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide
PubChem CID51036865
Molecular FormulaC30H28N6O6
Molecular Weight568.59 g/mol
Exact Mass568.21
IUPAC Name(3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(NC(=O)[C@H]3CCN(C(=O)c4cnco4)C3)cc2)cc1)[C@@H]1CCN(C(=O)c2cnco2)C1
InChIInChI=1S/C30H28N6O6/c37-27(21-9-11-35(15-21)29(39)25-13-31-17-41-25)33-23-5-1-19(2-6-23)20-3-7-24(8-4-20)34-28(38)22-10-12-36(16-22)30(40)26-14-32-18-42-26/h1-8,13-14,17-18,21-22H,9-12,15-16H2,(H,33,37)(H,34,38)/t21-,22+
InChIKeyJONAYVOHIMYCCE-SZPZYZBQSA-N
XLogP3.53
TPSA150.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.59
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(3-methylphenyl)phenyl]-1-(1,3-oxazole-5-carbonyl)piperidine-4-carboxamide
CID 72919256
(3R)-1-(1,3-oxazole-2-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-2-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide
CID 51036659
1-(cyclopropanecarbonyl)-N-(4-phenylphenyl)piperidine-4-carboxamide
CID 51155668
(3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide
CID 51035635
N-[4-(3-fluorophenyl)phenyl]-1-(pyridine-4-carbonyl)piperidine-3-carboxamide
CID 45208634
(3S)-1-(4-chlorobenzoyl)-N-(4-phenylphenyl)piperidine-3-carboxamide
CID 2542955
methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 51036263
methyl N-[(2S,3S)-3-hydroxy-1-[(3R)-3-[[4-[4-[[(3S)-1-[(2R,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 51038147
1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-N-phenylpiperidine-3-carboxamide
CID 46653762
(3S)-1-(cyclopentanecarbonyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
CID 42567058
1-(cyclopropanecarbonyl)-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
CID 45236502
N-(4-chlorophenyl)-1-(4-phenylbenzoyl)piperidine-4-carboxamide
CID 126071800

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide (CID 51036865) is (3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(-c2ccc(NC(=O)[C@H]3CCN(C(=O)c4cnco4)C3)cc2)cc1)[C@@H]1CCN(C(=O)c2cnco2)C1.
What is the InChIKey of (3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide?
The InChIKey is JONAYVOHIMYCCE-SZPZYZBQSA-N. The full InChI is InChI=1S/C30H28N6O6/c37-27(21-9-11-35(15-21)29(39)25-13-31-17-41-25)33-23-5-1-19(2-6-23)20-3-7-24(8-4-20)34-28(38)22-10-12-36(16-22)30(40)26-14-32-18-42-26/h1-8,13-14,17-18,21-22H,9-12,15-16H2,(H,33,37)(H,34,38)/t21-,22+.
What are the key properties of (3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide?
(3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 568.59 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 51036865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).