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

C73H84N14O12S3 — CID 135180413

IUPAC(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1nnc([C@H](C(=O)N2C[C@H](OCc3cc([C@H](C(=O)N4C[C@H](OCc5nc([C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)C)ns5)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5cnco5)cc4)C(C)C)on3)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)o1
InChIInChI=1S/C73H84N14O12S3/c1-38(2)61(58-23-51(83-99-58)33-95-53-25-56(86(31-53)73(94)63(40(5)6)70-82-81-44(10)98-70)68(90)76-28-46-13-17-50(18-14-46)65-43(9)78-37-101-65)71(92)87-32-54(26-57(87)69(91)79-41(7)47-19-21-48(22-20-47)59-29-74-35-97-59)96-34-60-80-66(84-102-60)62(39(3)4)72(93)85-30-52(88)24-55(85)67(89)75-27-45-11-15-49(16-12-45)64-42(8)77-36-100-64/h11-23,29,35-41,52-57,61-63,88H,24-28,30-34H2,1-10H3,(H,75,89)(H,76,90)(H,79,91)/t41-,52+,53+,54+,55-,56-,57-,61+,62+,63+/m0/s1
InChIKeyMPEIEVQYVCEUSN-CRVDHUTDSA-N
MW1445.76 g/mol
LogP9.80
Rot. Bonds27

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

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 135180413) has the molecular formula C73H84N14O12S3 and a molecular weight of 1445.76 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-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)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID135180413
Molecular FormulaC73H84N14O12S3
Molecular Weight1445.76 g/mol
Exact Mass1444.56
IUPAC Name(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1nnc([C@H](C(=O)N2C[C@H](OCc3cc([C@H](C(=O)N4C[C@H](OCc5nc([C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)C)ns5)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5cnco5)cc4)C(C)C)on3)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)o1
InChIInChI=1S/C73H84N14O12S3/c1-38(2)61(58-23-51(83-99-58)33-95-53-25-56(86(31-53)73(94)63(40(5)6)70-82-81-44(10)98-70)68(90)76-28-46-13-17-50(18-14-46)65-43(9)78-37-101-65)71(92)87-32-54(26-57(87)69(91)79-41(7)47-19-21-48(22-20-47)59-29-74-35-97-59)96-34-60-80-66(84-102-60)62(39(3)4)72(93)85-30-52(88)24-55(85)67(89)75-27-45-11-15-49(16-12-45)64-42(8)77-36-100-64/h11-23,29,35-41,52-57,61-63,88H,24-28,30-34H2,1-10H3,(H,75,89)(H,76,90)(H,79,91)/t41-,52+,53+,54+,55-,56-,57-,61+,62+,63+/m0/s1
InChIKeyMPEIEVQYVCEUSN-CRVDHUTDSA-N
XLogP9.80
TPSA329.46 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.76
LogP ≤ 59.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-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)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 135180413) is (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-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)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-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)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1nnc([C@H](C(=O)N2C[C@H](OCc3cc([C@H](C(=O)N4C[C@H](OCc5nc([C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)C)ns5)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5cnco5)cc4)C(C)C)on3)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)o1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MPEIEVQYVCEUSN-CRVDHUTDSA-N. The full InChI is InChI=1S/C73H84N14O12S3/c1-38(2)61(58-23-51(83-99-58)33-95-53-25-56(86(31-53)73(94)63(40(5)6)70-82-81-44(10)98-70)68(90)76-28-46-13-17-50(18-14-46)65-43(9)78-37-101-65)71(92)87-32-54(26-57(87)69(91)79-41(7)47-19-21-48(22-20-47)59-29-74-35-97-59)96-34-60-80-66(84-102-60)62(39(3)4)72(93)85-30-52(88)24-55(85)67(89)75-27-45-11-15-49(16-12-45)64-42(8)77-36-100-64/h11-23,29,35-41,52-57,61-63,88H,24-28,30-34H2,1-10H3,(H,75,89)(H,76,90)(H,79,91)/t41-,52+,53+,54+,55-,56-,57-,61+,62+,63+/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1445.76 g/mol, XLogP of 9.80, 27 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135180413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).