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

C51H59N5O9 — CID 123921317

IUPAC(4R)-1-(2-methoxy-2-phenylacetyl)-N-[4-[2-[4-[[(2S,4R)-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
SMILESCOC(C(=O)N1C[C@H](OC(C)(C)C)CC1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4C[C@@H](OC(C)(C)C)CN4C(=O)[C@@H](OC)c4ccccc4)cc3)o2)cc1)c1ccccc1
InChIInChI=1S/C51H59N5O9/c1-50(2,3)64-38-27-40(55(30-38)48(59)43(61-7)33-15-11-9-12-16-33)45(57)53-36-23-19-32(20-24-36)42-29-52-47(63-42)35-21-25-37(26-22-35)54-46(58)41-28-39(65-51(4,5)6)31-56(41)49(60)44(62-8)34-17-13-10-14-18-34/h9-26,29,38-41,43-44H,27-28,30-31H2,1-8H3,(H,53,57)(H,54,58)/t38-,39-,40?,41+,43?,44+/m1/s1
InChIKeyVHJYZZDFXOWAIB-UKXOKYHSSA-N
MW886.06 g/mol
LogP8.23
Rot. Bonds14

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

(4R)-1-(2-methoxy-2-phenylacetyl)-N-[4-[2-[4-[[(2S,4R)-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (PubChem CID 123921317) has the molecular formula C51H59N5O9 and a molecular weight of 886.06 g/mol. Its IUPAC name is (4R)-1-(2-methoxy-2-phenylacetyl)-N-[4-[2-[4-[[(2S,4R)-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-1-(2-methoxy-2-phenylacetyl)-N-[4-[2-[4-[[(2S,4R)-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
PubChem CID123921317
Molecular FormulaC51H59N5O9
Molecular Weight886.06 g/mol
Exact Mass885.43
IUPAC Name(4R)-1-(2-methoxy-2-phenylacetyl)-N-[4-[2-[4-[[(2S,4R)-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
SMILESCOC(C(=O)N1C[C@H](OC(C)(C)C)CC1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4C[C@@H](OC(C)(C)C)CN4C(=O)[C@@H](OC)c4ccccc4)cc3)o2)cc1)c1ccccc1
InChIInChI=1S/C51H59N5O9/c1-50(2,3)64-38-27-40(55(30-38)48(59)43(61-7)33-15-11-9-12-16-33)45(57)53-36-23-19-32(20-24-36)42-29-52-47(63-42)35-21-25-37(26-22-35)54-46(58)41-28-39(65-51(4,5)6)31-56(41)49(60)44(62-8)34-17-13-10-14-18-34/h9-26,29,38-41,43-44H,27-28,30-31H2,1-8H3,(H,53,57)(H,54,58)/t38-,39-,40?,41+,43?,44+/m1/s1
InChIKeyVHJYZZDFXOWAIB-UKXOKYHSSA-N
XLogP8.23
TPSA161.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.06
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-(2-methoxy-2-phenylacetyl)-N-[4-[2-[4-[[(2S,4R)-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-1-(2-methoxy-2-phenylacetyl)-N-[4-[2-[4-[[(2S,4R)-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (CID 123921317) is (4R)-1-(2-methoxy-2-phenylacetyl)-N-[4-[2-[4-[[(2S,4R)-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-1-(2-methoxy-2-phenylacetyl)-N-[4-[2-[4-[[(2S,4R)-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-1-(2-methoxy-2-phenylacetyl)-N-[4-[2-[4-[[(2S,4R)-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is COC(C(=O)N1C[C@H](OC(C)(C)C)CC1C(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4C[C@@H](OC(C)(C)C)CN4C(=O)[C@@H](OC)c4ccccc4)cc3)o2)cc1)c1ccccc1.
What is the InChIKey of (4R)-1-(2-methoxy-2-phenylacetyl)-N-[4-[2-[4-[[(2S,4R)-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
The InChIKey is VHJYZZDFXOWAIB-UKXOKYHSSA-N. The full InChI is InChI=1S/C51H59N5O9/c1-50(2,3)64-38-27-40(55(30-38)48(59)43(61-7)33-15-11-9-12-16-33)45(57)53-36-23-19-32(20-24-36)42-29-52-47(63-42)35-21-25-37(26-22-35)54-46(58)41-28-39(65-51(4,5)6)31-56(41)49(60)44(62-8)34-17-13-10-14-18-34/h9-26,29,38-41,43-44H,27-28,30-31H2,1-8H3,(H,53,57)(H,54,58)/t38-,39-,40?,41+,43?,44+/m1/s1.
What are the key properties of (4R)-1-(2-methoxy-2-phenylacetyl)-N-[4-[2-[4-[[(2S,4R)-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?
(4R)-1-(2-methoxy-2-phenylacetyl)-N-[4-[2-[4-[[(2S,4R)-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 886.06 g/mol, XLogP of 8.23, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(2-methoxy-2-phenylacetyl)-N-[4-[2-[4-[[(2S,4R)-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123921317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).