(2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

C70H76N12O12S3 — CID 134581768

IUPAC(2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@@H](C)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3Cc3c(C)noc3[C@H](C)C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4Cc4c(C)noc4C(C)(C)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)cc3)cc2)on1
InChIInChI=1S/C70H76N12O12S3/c1-36-21-58(92-77-36)37(2)67(89)80-30-48(83)22-55(80)64(86)71-27-43-11-17-46(18-12-43)61-53(75-34-96-61)25-51-39(4)78-93-59(51)38(3)68(90)81-31-49(84)23-56(81)65(87)72-28-44-13-19-47(20-14-44)62-54(76-35-97-62)26-52-40(5)79-94-63(52)70(7,8)69(91)82-32-50(85)24-57(82)66(88)73-29-42-9-15-45(16-10-42)60-41(6)74-33-95-60/h9-21,33-35,37-38,48-50,55-57,83-85H,22-32H2,1-8H3,(H,71,86)(H,72,87)(H,73,88)/t37-,38+,48-,49-,50-,55+,56+,57+/m1/s1
InChIKeyMUVQSPZSGMKJDV-OMTANQHTSA-N
MW1373.65 g/mol
LogP7.76
Rot. Bonds22

About (2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 134581768) has the molecular formula C70H76N12O12S3 and a molecular weight of 1373.65 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID134581768
Molecular FormulaC70H76N12O12S3
Molecular Weight1373.65 g/mol
Exact Mass1372.49
IUPAC Name(2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCc1cc([C@@H](C)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3Cc3c(C)noc3[C@H](C)C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4Cc4c(C)noc4C(C)(C)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)cc3)cc2)on1
InChIInChI=1S/C70H76N12O12S3/c1-36-21-58(92-77-36)37(2)67(89)80-30-48(83)22-55(80)64(86)71-27-43-11-17-46(18-12-43)61-53(75-34-96-61)25-51-39(4)78-93-59(51)38(3)68(90)81-31-49(84)23-56(81)65(87)72-28-44-13-19-47(20-14-44)62-54(76-35-97-62)26-52-40(5)79-94-63(52)70(7,8)69(91)82-32-50(85)24-57(82)66(88)73-29-42-9-15-45(16-10-42)60-41(6)74-33-95-60/h9-21,33-35,37-38,48-50,55-57,83-85H,22-32H2,1-8H3,(H,71,86)(H,72,87)(H,73,88)/t37-,38+,48-,49-,50-,55+,56+,57+/m1/s1
InChIKeyMUVQSPZSGMKJDV-OMTANQHTSA-N
XLogP7.76
TPSA325.68 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001373.65
LogP ≤ 57.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze (2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide (CID 134581768) is (2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide is Cc1cc([C@@H](C)C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3Cc3c(C)noc3[C@H](C)C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4Cc4c(C)noc4C(C)(C)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)cc3)cc2)on1.
What is the InChIKey of (2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MUVQSPZSGMKJDV-OMTANQHTSA-N. The full InChI is InChI=1S/C70H76N12O12S3/c1-36-21-58(92-77-36)37(2)67(89)80-30-48(83)22-55(80)64(86)71-27-43-11-17-46(18-12-43)61-53(75-34-96-61)25-51-39(4)78-93-59(51)38(3)68(90)81-31-49(84)23-56(81)65(87)72-28-44-13-19-47(20-14-44)62-54(76-35-97-62)26-52-40(5)79-94-63(52)70(7,8)69(91)82-32-50(85)24-57(82)66(88)73-29-42-9-15-45(16-10-42)60-41(6)74-33-95-60/h9-21,33-35,37-38,48-50,55-57,83-85H,22-32H2,1-8H3,(H,71,86)(H,72,87)(H,73,88)/t37-,38+,48-,49-,50-,55+,56+,57+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1373.65 g/mol, XLogP of 7.76, 22 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-N-[[4-[4-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-[4-[[5-[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-1,2-oxazol-4-yl]methyl]-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134581768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).