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

C41H39N5O5 — CID 53304128

IUPAC(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)o2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C41H39N5O5/c47-37(25-28-9-3-1-4-10-28)45-23-7-13-34(45)39(49)43-32-19-15-30(16-20-32)36-27-42-41(51-36)31-17-21-33(22-18-31)44-40(50)35-14-8-24-46(35)38(48)26-29-11-5-2-6-12-29/h1-6,9-12,15-22,27,34-35H,7-8,13-14,23-26H2,(H,43,49)(H,44,50)/t34-,35-/m0/s1
InChIKeyFMFISTTUPICCRN-PXLJZGITSA-N
MW681.79 g/mol
LogP6.35
Rot. Bonds10

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

(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 53304128) has the molecular formula C41H39N5O5 and a molecular weight of 681.79 g/mol. Its IUPAC name is (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID53304128
Molecular FormulaC41H39N5O5
Molecular Weight681.79 g/mol
Exact Mass681.30
IUPAC Name(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)o2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C41H39N5O5/c47-37(25-28-9-3-1-4-10-28)45-23-7-13-34(45)39(49)43-32-19-15-30(16-20-32)36-27-42-41(51-36)31-17-21-33(22-18-31)44-40(50)35-14-8-24-46(35)38(48)26-29-11-5-2-6-12-29/h1-6,9-12,15-22,27,34-35H,7-8,13-14,23-26H2,(H,43,49)(H,44,50)/t34-,35-/m0/s1
InChIKeyFMFISTTUPICCRN-PXLJZGITSA-N
XLogP6.35
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 53304128) is (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2cnc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)Cc4ccccc4)cc3)o2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is FMFISTTUPICCRN-PXLJZGITSA-N. The full InChI is InChI=1S/C41H39N5O5/c47-37(25-28-9-3-1-4-10-28)45-23-7-13-34(45)39(49)43-32-19-15-30(16-20-32)36-27-42-41(51-36)31-17-21-33(22-18-31)44-40(50)35-14-8-24-46(35)38(48)26-29-11-5-2-6-12-29/h1-6,9-12,15-22,27,34-35H,7-8,13-14,23-26H2,(H,43,49)(H,44,50)/t34-,35-/m0/s1.
What are the key properties of (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 681.79 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53304128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).