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

C73H82N12O13S2 — CID 134492672

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

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 134492672) has the molecular formula C73H82N12O13S2 and a molecular weight of 1399.66 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]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)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 134492672
• Molecular Formula: C73H82N12O13S2
• Molecular Weight: 1399.66 g/mol
• Exact Mass: 1398.56
• IUPAC Name: (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](C(=O)N1C[C@H](OCc2cc([C@@H](CC)C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)on2)C[C@H]1C(=O)NCc1ccc(-c2ocnc2C)cc1)c1cc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)c3ccc(-c4cncs4)cc3)N(C(=O)[C@H](CC)c3cc(C)no3)C2)no1
• InChI: InChI=1S/C73H82N12O13S2/c1-9-56(62-24-40(4)80-96-62)72(91)85-34-55(29-61(85)70(89)79-41(5)46-16-20-48(21-17-46)65-31-74-38-99-65)94-36-52-26-64(98-82-52)58(11-3)73(92)84-33-54(28-60(84)68(87)75-30-45-12-14-49(15-13-45)66-43(7)76-37-95-66)93-35-51-25-63(97-81-51)57(10-2)71(90)83-32-53(86)27-59(83)69(88)78-42(6)47-18-22-50(23-19-47)67-44(8)77-39-100-67/h12-26,31,37-39,41-42,53-61,86H,9-11,27-30,32-36H2,1-8H3,(H,75,87)(H,78,88)(H,79,89)/t41-,42-,53+,54+,55+,56+,57+,58+,59-,60-,61-/m0/s1
• InChIKey: VFIWWNOOUFVDBI-VUXVAHNVSA-N
• XLogP: 10.36
• TPSA: 316.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.66
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]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)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 134492672) is (2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]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)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]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)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CC[C@@H](C(=O)N1C[C@H](OCc2cc([C@@H](CC)C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)on2)C[C@H]1C(=O)NCc1ccc(-c2ocnc2C)cc1)c1cc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](C)c3ccc(-c4cncs4)cc3)N(C(=O)[C@H](CC)c3cc(C)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)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is VFIWWNOOUFVDBI-VUXVAHNVSA-N. The full InChI is InChI=1S/C73H82N12O13S2/c1-9-56(62-24-40(4)80-96-62)72(91)85-34-55(29-61(85)70(89)79-41(5)46-16-20-48(21-17-46)65-31-74-38-99-65)94-36-52-26-64(98-82-52)58(11-3)73(92)84-33-54(28-60(84)68(87)75-30-45-12-14-49(15-13-45)66-43(7)76-37-95-66)93-35-51-25-63(97-81-51)57(10-2)71(90)83-32-53(86)27-59(83)69(88)78-42(6)47-18-22-50(23-19-47)67-44(8)77-39-100-67/h12-26,31,37-39,41-42,53-61,86H,9-11,27-30,32-36H2,1-8H3,(H,75,87)(H,78,88)(H,79,89)/t41-,42-,53+,54+,55+,56+,57+,58+,59-,60-,61-/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)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-[3-[[(3R,5S)-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1399.66 g/mol, XLogP of 10.36, 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)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-5-[[(1S)-1-[4-(1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134492672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).