(2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide

C50H63N9O8S2 — CID 135179403

IUPAC(2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](OCc2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4CO)cc3)C(C)C)cn2)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C50H63N9O8S2/c1-28(2)42(48(65)58-21-37(62)17-40(58)47(64)55-29(3)33-13-15-35(16-14-33)44-39(23-60)54-27-69-44)57-20-36(52-25-57)24-67-38-18-41(59(22-38)49(66)45(50(6,7)8)56-31(5)61)46(63)51-19-32-9-11-34(12-10-32)43-30(4)53-26-68-43/h9-16,20,25-29,37-38,40-42,45,60,62H,17-19,21-24H2,1-8H3,(H,51,63)(H,55,64)(H,56,61)/t29-,37+,38+,40-,41-,42-,45+/m0/s1
InChIKeyQYSUICQLKFVFBR-GCHNBDQUSA-N
MW982.24 g/mol
LogP5.32
Rot. Bonds17

About (2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 135179403) has the molecular formula C50H63N9O8S2 and a molecular weight of 982.24 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID135179403
Molecular FormulaC50H63N9O8S2
Molecular Weight982.24 g/mol
Exact Mass981.42
IUPAC Name(2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](OCc2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4CO)cc3)C(C)C)cn2)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C50H63N9O8S2/c1-28(2)42(48(65)58-21-37(62)17-40(58)47(64)55-29(3)33-13-15-35(16-14-33)44-39(23-60)54-27-69-44)57-20-36(52-25-57)24-67-38-18-41(59(22-38)49(66)45(50(6,7)8)56-31(5)61)46(63)51-19-32-9-11-34(12-10-32)43-30(4)53-26-68-43/h9-16,20,25-29,37-38,40-42,45,60,62H,17-19,21-24H2,1-8H3,(H,51,63)(H,55,64)(H,56,61)/t29-,37+,38+,40-,41-,42-,45+/m0/s1
InChIKeyQYSUICQLKFVFBR-GCHNBDQUSA-N
XLogP5.32
TPSA221.21 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.24
LogP ≤ 55.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze (2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide (CID 135179403) is (2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](OCc2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4CO)cc3)C(C)C)cn2)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is QYSUICQLKFVFBR-GCHNBDQUSA-N. The full InChI is InChI=1S/C50H63N9O8S2/c1-28(2)42(48(65)58-21-37(62)17-40(58)47(64)55-29(3)33-13-15-35(16-14-33)44-39(23-60)54-27-69-44)57-20-36(52-25-57)24-67-38-18-41(59(22-38)49(66)45(50(6,7)8)56-31(5)61)46(63)51-19-32-9-11-34(12-10-32)43-30(4)53-26-68-43/h9-16,20,25-29,37-38,40-42,45,60,62H,17-19,21-24H2,1-8H3,(H,51,63)(H,55,64)(H,56,61)/t29-,37+,38+,40-,41-,42-,45+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 982.24 g/mol, XLogP of 5.32, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[4-[[(3R,5S)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]imidazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-[4-(hydroxymethyl)-1,3-thiazol-5-yl]phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135179403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).