(3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-aminobutanoyl]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

C45H49N9O4 — CID 70648704

IUPAC(3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-aminobutanoyl]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@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/C45H49N9O4/c1-2-35(46)43(56)53-23-6-10-38(53)41-47-26-36(49-41)31-18-14-29(15-19-31)12-13-30-16-20-32(21-17-30)37-27-48-42(50-37)39-11-7-24-54(39)44(57)40(33-8-4-3-5-9-33)51-45(58)52-25-22-34(55)28-52/h3-5,8-9,14-21,26-27,34-35,38-40,55H,2,6-7,10-11,22-25,28,46H2,1H3,(H,47,49)(H,48,50)(H,51,58)/t34-,35+,38+,39+,40-/m1/s1
InChIKeyMKZCIPHSMNEOLH-FWEDRFLQSA-N
MW779.95 g/mol
LogP5.45
Rot. Bonds9

About (3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-aminobutanoyl]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-aminobutanoyl]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 70648704) has the molecular formula C45H49N9O4 and a molecular weight of 779.95 g/mol. Its IUPAC name is (3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-aminobutanoyl]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-aminobutanoyl]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 CID70648704
Molecular FormulaC45H49N9O4
Molecular Weight779.95 g/mol
Exact Mass779.39
IUPAC Name(3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-aminobutanoyl]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@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/C45H49N9O4/c1-2-35(46)43(56)53-23-6-10-38(53)41-47-26-36(49-41)31-18-14-29(15-19-31)12-13-30-16-20-32(21-17-30)37-27-48-42(50-37)39-11-7-24-54(39)44(57)40(33-8-4-3-5-9-33)51-45(58)52-25-22-34(55)28-52/h3-5,8-9,14-21,26-27,34-35,38-40,55H,2,6-7,10-11,22-25,28,46H2,1H3,(H,47,49)(H,48,50)(H,51,58)/t34-,35+,38+,39+,40-/m1/s1
InChIKeyMKZCIPHSMNEOLH-FWEDRFLQSA-N
XLogP5.45
TPSA176.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.95
LogP ≤ 55.45
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-aminobutanoyl]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-aminobutanoyl]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 70648704) is (3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-aminobutanoyl]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-aminobutanoyl]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-aminobutanoyl]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@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-aminobutanoyl]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 MKZCIPHSMNEOLH-FWEDRFLQSA-N. The full InChI is InChI=1S/C45H49N9O4/c1-2-35(46)43(56)53-23-6-10-38(53)41-47-26-36(49-41)31-18-14-29(15-19-31)12-13-30-16-20-32(21-17-30)37-27-48-42(50-37)39-11-7-24-54(39)44(57)40(33-8-4-3-5-9-33)51-45(58)52-25-22-34(55)28-52/h3-5,8-9,14-21,26-27,34-35,38-40,55H,2,6-7,10-11,22-25,28,46H2,1H3,(H,47,49)(H,48,50)(H,51,58)/t34-,35+,38+,39+,40-/m1/s1.
What are the key properties of (3R)-N-[(1R)-2-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-aminobutanoyl]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-aminobutanoyl]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 779.95 g/mol, XLogP of 5.45, 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-aminobutanoyl]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 70648704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).