benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate

C39H37N5O4 — CID 15459679

About benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate

benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate (PubChem CID 15459679) has the molecular formula C39H37N5O4 and a molecular weight of 639.76 g/mol. Its IUPAC name is benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 15459679
• Molecular Formula: C39H37N5O4
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.28
• IUPAC Name: benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate
• SMILES: CC(C)(C)[C@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)n1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)c1)C(=O)Nc1ccncc1
• InChI: InChI=1S/C39H37N5O4/c1-39(2,3)36(38(47)42-33-17-20-41-21-18-33)43-37(46)34(23-35(45)48-26-28-7-5-4-6-8-28)44-22-19-32(25-44)31-15-13-30(14-16-31)29-11-9-27(24-40)10-12-29/h4-22,25,34,36H,23,26H2,1-3H3,(H,43,46)(H,41,42,47)/t34-,36-/m1/s1
• InChIKey: ZEIIIVKZVSLQGJ-QZCRLSDHSA-N
• XLogP: 6.93
• TPSA: 126.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate (CID 15459679) is benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate is CC(C)(C)[C@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)n1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)c1)C(=O)Nc1ccncc1.

What is the InChIKey of benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate?

The InChIKey is ZEIIIVKZVSLQGJ-QZCRLSDHSA-N. The full InChI is InChI=1S/C39H37N5O4/c1-39(2,3)36(38(47)42-33-17-20-41-21-18-33)43-37(46)34(23-35(45)48-26-28-7-5-4-6-8-28)44-22-19-32(25-44)31-15-13-30(14-16-31)29-11-9-27(24-40)10-12-29/h4-22,25,34,36H,23,26H2,1-3H3,(H,43,46)(H,41,42,47)/t34-,36-/m1/s1.

What are the key properties of benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate?

benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate has a molecular weight of 639.76 g/mol, XLogP of 6.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[3-[4-(4-cyanophenyl)phenyl]pyrrol-1-yl]-4-[[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 15459679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).