(3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide

C46H51N9O4 — CID 70877669

IUPAC(3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CC[C@@H](O)C5)c5ccccc5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C46H51N9O4/c1-29(2)40(47)44(57)54-23-6-10-38(54)42-48-26-36(50-42)32-18-14-30(15-19-32)12-13-31-16-20-33(21-17-31)37-27-49-43(51-37)39-11-7-24-55(39)45(58)41(34-8-4-3-5-9-34)52-46(59)53-25-22-35(56)28-53/h3-5,8-9,14-21,26-27,29,35,38-41,56H,6-7,10-11,22-25,28,47H2,1-2H3,(H,48,50)(H,49,51)(H,52,59)/t35-,38+,39+,40+,41-/m1/s1
InChIKeyGNTHEHSCRUMHJT-ZTZOLVPLSA-N
MW793.97 g/mol
LogP5.69
Rot. Bonds9

About (3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide

(3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 70877669) has the molecular formula C46H51N9O4 and a molecular weight of 793.97 g/mol. Its IUPAC name is (3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID70877669
Molecular FormulaC46H51N9O4
Molecular Weight793.97 g/mol
Exact Mass793.41
IUPAC Name(3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CC[C@@H](O)C5)c5ccccc5)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C46H51N9O4/c1-29(2)40(47)44(57)54-23-6-10-38(54)42-48-26-36(50-42)32-18-14-30(15-19-32)12-13-31-16-20-33(21-17-31)37-27-49-43(51-37)39-11-7-24-55(39)45(58)41(34-8-4-3-5-9-34)52-46(59)53-25-22-35(56)28-53/h3-5,8-9,14-21,26-27,29,35,38-41,56H,6-7,10-11,22-25,28,47H2,1-2H3,(H,48,50)(H,49,51)(H,52,59)/t35-,38+,39+,40+,41-/m1/s1
InChIKeyGNTHEHSCRUMHJT-ZTZOLVPLSA-N
XLogP5.69
TPSA176.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.97
LogP ≤ 55.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide (CID 70877669) is (3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide is CC(C)[C@H](N)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)N5CC[C@@H](O)C5)c5ccccc5)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of (3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is GNTHEHSCRUMHJT-ZTZOLVPLSA-N. The full InChI is InChI=1S/C46H51N9O4/c1-29(2)40(47)44(57)54-23-6-10-38(54)42-48-26-36(50-42)32-18-14-30(15-19-32)12-13-31-16-20-33(21-17-31)37-27-49-43(51-37)39-11-7-24-55(39)45(58)41(34-8-4-3-5-9-34)52-46(59)53-25-22-35(56)28-53/h3-5,8-9,14-21,26-27,29,35,38-41,56H,6-7,10-11,22-25,28,47H2,1-2H3,(H,48,50)(H,49,51)(H,52,59)/t35-,38+,39+,40+,41-/m1/s1.
What are the key properties of (3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide?
(3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 793.97 g/mol, XLogP of 5.69, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 70877669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).