(4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C48H62FN7O8S — CID 163393112

IUPAC(4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](OCc2cc([C@H](C(=O)N3C[C@H](O)CC3C(=O)NC(C)(C)c3ccc(F)cc3)C(C)C)on2)C[C@H]1C(=O)NC(C)(C)c1ccc(-c2scnc2C)cc1)C(C)C
InChIInChI=1S/C48H62FN7O8S/c1-26(2)40(45(61)55-22-35(58)20-37(55)43(59)52-48(9,10)32-15-17-33(49)18-16-32)39-19-34(54-64-39)24-63-36-21-38(56(23-36)46(62)41(27(3)4)51-29(6)57)44(60)53-47(7,8)31-13-11-30(12-14-31)42-28(5)50-25-65-42/h11-19,25-27,35-38,40-41,58H,20-24H2,1-10H3,(H,51,57)(H,52,59)(H,53,60)/t35-,36-,37?,38+,40-,41+/m1/s1
InChIKeyNNJLIMCIUFMQIY-KQQYTBMHSA-N
MW916.13 g/mol
LogP5.70
Rot. Bonds16

About (4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163393112) has the molecular formula C48H62FN7O8S and a molecular weight of 916.13 g/mol. Its IUPAC name is (4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID163393112
Molecular FormulaC48H62FN7O8S
Molecular Weight916.13 g/mol
Exact Mass915.44
IUPAC Name(4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](OCc2cc([C@H](C(=O)N3C[C@H](O)CC3C(=O)NC(C)(C)c3ccc(F)cc3)C(C)C)on2)C[C@H]1C(=O)NC(C)(C)c1ccc(-c2scnc2C)cc1)C(C)C
InChIInChI=1S/C48H62FN7O8S/c1-26(2)40(45(61)55-22-35(58)20-37(55)43(59)52-48(9,10)32-15-17-33(49)18-16-32)39-19-34(54-64-39)24-63-36-21-38(56(23-36)46(62)41(27(3)4)51-29(6)57)44(60)53-47(7,8)31-13-11-30(12-14-31)42-28(5)50-25-65-42/h11-19,25-27,35-38,40-41,58H,20-24H2,1-10H3,(H,51,57)(H,52,59)(H,53,60)/t35-,36-,37?,38+,40-,41+/m1/s1
InChIKeyNNJLIMCIUFMQIY-KQQYTBMHSA-N
XLogP5.70
TPSA196.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.13
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 163393112) is (4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](OCc2cc([C@H](C(=O)N3C[C@H](O)CC3C(=O)NC(C)(C)c3ccc(F)cc3)C(C)C)on2)C[C@H]1C(=O)NC(C)(C)c1ccc(-c2scnc2C)cc1)C(C)C.
What is the InChIKey of (4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is NNJLIMCIUFMQIY-KQQYTBMHSA-N. The full InChI is InChI=1S/C48H62FN7O8S/c1-26(2)40(45(61)55-22-35(58)20-37(55)43(59)52-48(9,10)32-15-17-33(49)18-16-32)39-19-34(54-64-39)24-63-36-21-38(56(23-36)46(62)41(27(3)4)51-29(6)57)44(60)53-47(7,8)31-13-11-30(12-14-31)42-28(5)50-25-65-42/h11-19,25-27,35-38,40-41,58H,20-24H2,1-10H3,(H,51,57)(H,52,59)(H,53,60)/t35-,36-,37?,38+,40-,41+/m1/s1.
What are the key properties of (4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?
(4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 916.13 g/mol, XLogP of 5.70, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-5-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propan-2-ylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[2-(4-fluorophenyl)propan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163393112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).