(2R,3R)-N-[(1R)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-4-[4-[(2R)-1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-[1-(4-pyrazol-1-ylphenyl)ethenylamino]butanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

C54H56N8O8 — CID 143154026

About (2R,3R)-N-[(1R)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-4-[4-[(2R)-1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-[1-(4-pyrazol-1-ylphenyl)ethenylamino]butanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-N-[(1R)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-4-[4-[(2R)-1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-[1-(4-pyrazol-1-ylphenyl)ethenylamino]butanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 143154026) has the molecular formula C54H56N8O8 and a molecular weight of 945.09 g/mol. Its IUPAC name is (2R,3R)-N-[(1R)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-4-[4-[(2R)-1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-[1-(4-pyrazol-1-ylphenyl)ethenylamino]butanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[(1R)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-4-[4-[(2R)-1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-[1-(4-pyrazol-1-ylphenyl)ethenylamino]butanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
• PubChem CID: 143154026
• Molecular Formula: C54H56N8O8
• Molecular Weight: 945.09 g/mol
• Exact Mass: 944.42
• IUPAC Name: (2R,3R)-N-[(1R)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-4-[4-[(2R)-1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-[1-(4-pyrazol-1-ylphenyl)ethenylamino]butanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
• SMILES: C=C(NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccc(C2C[C@H](C3=CC=CCC3)N(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c3ccc(-n4cnc5ccccc54)cc3)C2)cc1)c1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C54H56N8O8/c1-33(35-19-23-41(24-20-35)61-32-55-43-12-6-7-13-45(43)61)57-52(68)48(64)50(66)54(70)60-31-40(30-46(60)38-10-4-3-5-11-38)37-15-17-39(18-16-37)44-14-8-28-59(44)53(69)49(65)47(63)51(67)58-34(2)36-21-25-42(26-22-36)62-29-9-27-56-62/h3-4,6-7,9-10,12-13,15-27,29,32-33,40,44,46-50,63-66H,2,5,8,11,14,28,30-31H2,1H3,(H,57,68)(H,58,67)/t33-,40?,44-,46-,47-,48-,49-,50-/m1/s1
• InChIKey: XFUKVZQBTRAWNF-JHBUFPDMSA-N
• XLogP: 4.94
• TPSA: 215.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.09
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1R)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-4-[4-[(2R)-1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-[1-(4-pyrazol-1-ylphenyl)ethenylamino]butanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

The IUPAC name of (2R,3R)-N-[(1R)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-4-[4-[(2R)-1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-[1-(4-pyrazol-1-ylphenyl)ethenylamino]butanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (CID 143154026) is (2R,3R)-N-[(1R)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-4-[4-[(2R)-1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-[1-(4-pyrazol-1-ylphenyl)ethenylamino]butanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

What is the SMILES notation for (2R,3R)-N-[(1R)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-4-[4-[(2R)-1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-[1-(4-pyrazol-1-ylphenyl)ethenylamino]butanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

The canonical SMILES for (2R,3R)-N-[(1R)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-4-[4-[(2R)-1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-[1-(4-pyrazol-1-ylphenyl)ethenylamino]butanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is C=C(NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1ccc(C2C[C@H](C3=CC=CCC3)N(C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c3ccc(-n4cnc5ccccc54)cc3)C2)cc1)c1ccc(-n2cccn2)cc1.

What is the InChIKey of (2R,3R)-N-[(1R)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-4-[4-[(2R)-1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-[1-(4-pyrazol-1-ylphenyl)ethenylamino]butanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

The InChIKey is XFUKVZQBTRAWNF-JHBUFPDMSA-N. The full InChI is InChI=1S/C54H56N8O8/c1-33(35-19-23-41(24-20-35)61-32-55-43-12-6-7-13-45(43)61)57-52(68)48(64)50(66)54(70)60-31-40(30-46(60)38-10-4-3-5-11-38)37-15-17-39(18-16-37)44-14-8-28-59(44)53(69)49(65)47(63)51(67)58-34(2)36-21-25-42(26-22-36)62-29-9-27-56-62/h3-4,6-7,9-10,12-13,15-27,29,32-33,40,44,46-50,63-66H,2,5,8,11,14,28,30-31H2,1H3,(H,57,68)(H,58,67)/t33-,40?,44-,46-,47-,48-,49-,50-/m1/s1.

What are the key properties of (2R,3R)-N-[(1R)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-4-[4-[(2R)-1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-[1-(4-pyrazol-1-ylphenyl)ethenylamino]butanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?

(2R,3R)-N-[(1R)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-4-[4-[(2R)-1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-[1-(4-pyrazol-1-ylphenyl)ethenylamino]butanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 945.09 g/mol, XLogP of 4.94, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[(1R)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-4-[(2R)-2-cyclohexa-1,3-dien-1-yl-4-[4-[(2R)-1-[(2R,3R)-2,3-dihydroxy-4-oxo-4-[1-(4-pyrazol-1-ylphenyl)ethenylamino]butanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 143154026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).