(2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C75H88N14O11S3 — CID 134492787

IUPAC(2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1nc([C@H](C(=O)N2C[C@H](OCc3cc([C@H](C(=O)N4C[C@H](OCc5cc([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)C)on3)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)n[nH]1
InChIInChI=1S/C75H88N14O11S3/c1-40(2)63(72(94)87-32-53(90)25-58(87)69(91)77-29-46-12-16-50(17-13-46)66-43(6)79-38-101-66)57-28-56(103-86-57)36-98-55-27-60(71(93)81-42(5)48-20-22-49(23-21-48)62-31-76-37-99-62)89(34-55)74(96)65(75(9,10)11)61-24-52(85-100-61)35-97-54-26-59(88(33-54)73(95)64(41(3)4)68-82-45(8)83-84-68)70(92)78-30-47-14-18-51(19-15-47)67-44(7)80-39-102-67/h12-24,28,31,37-42,53-55,58-60,63-65,90H,25-27,29-30,32-36H2,1-11H3,(H,77,91)(H,78,92)(H,81,93)(H,82,83,84)/t42-,53+,54+,55+,58-,59-,60-,63+,64+,65+/m0/s1
InChIKeyYQMAZEUWASFUOJ-SYKISIKRSA-N
MW1457.82 g/mol
LogP10.53
Rot. Bonds26

About (2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134492787) has the molecular formula C75H88N14O11S3 and a molecular weight of 1457.82 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134492787
Molecular FormulaC75H88N14O11S3
Molecular Weight1457.82 g/mol
Exact Mass1456.59
IUPAC Name(2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1nc([C@H](C(=O)N2C[C@H](OCc3cc([C@H](C(=O)N4C[C@H](OCc5cc([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)C)on3)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)n[nH]1
InChIInChI=1S/C75H88N14O11S3/c1-40(2)63(72(94)87-32-53(90)25-58(87)69(91)77-29-46-12-16-50(17-13-46)66-43(6)79-38-101-66)57-28-56(103-86-57)36-98-55-27-60(71(93)81-42(5)48-20-22-49(23-21-48)62-31-76-37-99-62)89(34-55)74(96)65(75(9,10)11)61-24-52(85-100-61)35-97-54-26-59(88(33-54)73(95)64(41(3)4)68-82-45(8)83-84-68)70(92)78-30-47-14-18-51(19-15-47)67-44(7)80-39-102-67/h12-24,28,31,37-42,53-55,58-60,63-65,90H,25-27,29-30,32-36H2,1-11H3,(H,77,91)(H,78,92)(H,81,93)(H,82,83,84)/t42-,53+,54+,55+,58-,59-,60-,63+,64+,65+/m0/s1
InChIKeyYQMAZEUWASFUOJ-SYKISIKRSA-N
XLogP10.53
TPSA319.22 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.82
LogP ≤ 510.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze (2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-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)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134492787) is (2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1nc([C@H](C(=O)N2C[C@H](OCc3cc([C@H](C(=O)N4C[C@H](OCc5cc([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)C)on3)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)n[nH]1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is YQMAZEUWASFUOJ-SYKISIKRSA-N. The full InChI is InChI=1S/C75H88N14O11S3/c1-40(2)63(72(94)87-32-53(90)25-58(87)69(91)77-29-46-12-16-50(17-13-46)66-43(6)79-38-101-66)57-28-56(103-86-57)36-98-55-27-60(71(93)81-42(5)48-20-22-49(23-21-48)62-31-76-37-99-62)89(34-55)74(96)65(75(9,10)11)61-24-52(85-100-61)35-97-54-26-59(88(33-54)73(95)64(41(3)4)68-82-45(8)83-84-68)70(92)78-30-47-14-18-51(19-15-47)67-44(7)80-39-102-67/h12-24,28,31,37-42,53-55,58-60,63-65,90H,25-27,29-30,32-36H2,1-11H3,(H,77,91)(H,78,92)(H,81,93)(H,82,83,84)/t42-,53+,54+,55+,58-,59-,60-,63+,64+,65+/m0/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1457.82 g/mol, XLogP of 10.53, 26 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-[5-[[(3R,5S)-1-[(2R)-3,3-dimethyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1H-1,2,4-triazol-3-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-thiazol-3-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134492787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).