(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C75H86N12O12S3 — CID 135179256

IUPAC(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)c1cc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)N(C(=O)[C@H](CC)c3cc(CO[C@@H]4C[C@@H](C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)N(C(=O)[C@@H](c5cc(C)no5)C(C)C)C4)no3)C2)no1
InChIInChI=1S/C75H86N12O12S3/c1-11-58(73(92)85-32-55(88)28-60(85)70(89)76-31-47-13-15-50(16-14-47)67-44(8)77-37-100-67)63-26-53(83-97-63)35-95-56-29-61(71(90)80-42(6)48-17-21-51(22-18-48)68-45(9)78-38-101-68)86(33-56)74(93)59(12-2)64-27-54(84-98-64)36-96-57-30-62(87(34-57)75(94)66(40(3)4)65-25-41(5)82-99-65)72(91)81-43(7)49-19-23-52(24-20-49)69-46(10)79-39-102-69/h13-27,37-40,42-43,55-62,66,88H,11-12,28-36H2,1-10H3,(H,76,89)(H,80,90)(H,81,91)/t42-,43-,55+,56+,57+,58+,59+,60-,61-,62-,66+/m0/s1
InChIKeyLVEOBGIORVRXCE-BGWQRPDZSA-N
MW1443.79 g/mol
LogP11.39
Rot. Bonds27

About (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 135179256) has the molecular formula C75H86N12O12S3 and a molecular weight of 1443.79 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID135179256
Molecular FormulaC75H86N12O12S3
Molecular Weight1443.79 g/mol
Exact Mass1442.57
IUPAC Name(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)c1cc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)N(C(=O)[C@H](CC)c3cc(CO[C@@H]4C[C@@H](C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)N(C(=O)[C@@H](c5cc(C)no5)C(C)C)C4)no3)C2)no1
InChIInChI=1S/C75H86N12O12S3/c1-11-58(73(92)85-32-55(88)28-60(85)70(89)76-31-47-13-15-50(16-14-47)67-44(8)77-37-100-67)63-26-53(83-97-63)35-95-56-29-61(71(90)80-42(6)48-17-21-51(22-18-48)68-45(9)78-38-101-68)86(33-56)74(93)59(12-2)64-27-54(84-98-64)36-96-57-30-62(87(34-57)75(94)66(40(3)4)65-25-41(5)82-99-65)72(91)81-43(7)49-19-23-52(24-20-49)69-46(10)79-39-102-69/h13-27,37-40,42-43,55-62,66,88H,11-12,28-36H2,1-10H3,(H,76,89)(H,80,90)(H,81,91)/t42-,43-,55+,56+,57+,58+,59+,60-,61-,62-,66+/m0/s1
InChIKeyLVEOBGIORVRXCE-BGWQRPDZSA-N
XLogP11.39
TPSA303.68 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.79
LogP ≤ 511.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-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 (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 135179256) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)c1cc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)N(C(=O)[C@H](CC)c3cc(CO[C@@H]4C[C@@H](C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)N(C(=O)[C@@H](c5cc(C)no5)C(C)C)C4)no3)C2)no1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LVEOBGIORVRXCE-BGWQRPDZSA-N. The full InChI is InChI=1S/C75H86N12O12S3/c1-11-58(73(92)85-32-55(88)28-60(85)70(89)76-31-47-13-15-50(16-14-47)67-44(8)77-37-100-67)63-26-53(83-97-63)35-95-56-29-61(71(90)80-42(6)48-17-21-51(22-18-48)68-45(9)78-38-101-68)86(33-56)74(93)59(12-2)64-27-54(84-98-64)36-96-57-30-62(87(34-57)75(94)66(40(3)4)65-25-41(5)82-99-65)72(91)81-43(7)49-19-23-52(24-20-49)69-46(10)79-39-102-69/h13-27,37-40,42-43,55-62,66,88H,11-12,28-36H2,1-10H3,(H,76,89)(H,80,90)(H,81,91)/t42-,43-,55+,56+,57+,58+,59+,60-,61-,62-,66+/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1443.79 g/mol, XLogP of 11.39, 27 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135179256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).