(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(4-methylpiperidin-4-yl)methoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C32H47N5O5S — CID 156885360

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(4-methylpiperidin-4-yl)methoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(4-methylpiperidin-4-yl)methoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 156885360) has the molecular formula C32H47N5O5S and a molecular weight of 613.83 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(4-methylpiperidin-4-yl)methoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(4-methylpiperidin-4-yl)methoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 156885360
• Molecular Formula: C32H47N5O5S
• Molecular Weight: 613.83 g/mol
• Exact Mass: 613.33
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(4-methylpiperidin-4-yl)methoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCC2(C)CCNCC2)C(C)(C)C)cc1
• InChI: InChI=1S/C32H47N5O5S/c1-20(22-7-9-23(10-8-22)27-21(2)34-19-43-27)35-29(40)25-15-24(38)16-37(25)30(41)28(31(3,4)5)36-26(39)17-42-18-32(6)11-13-33-14-12-32/h7-10,19-20,24-25,28,33,38H,11-18H2,1-6H3,(H,35,40)(H,36,39)/t20-,24+,25-,28+/m0/s1
• InChIKey: JDNQJEDYPAYUBR-MPLXTJOBSA-N
• XLogP: 3.19
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.83
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(4-methylpiperidin-4-yl)methoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(4-methylpiperidin-4-yl)methoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 156885360) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(4-methylpiperidin-4-yl)methoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(4-methylpiperidin-4-yl)methoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(4-methylpiperidin-4-yl)methoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCC2(C)CCNCC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(4-methylpiperidin-4-yl)methoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is JDNQJEDYPAYUBR-MPLXTJOBSA-N. The full InChI is InChI=1S/C32H47N5O5S/c1-20(22-7-9-23(10-8-22)27-21(2)34-19-43-27)35-29(40)25-15-24(38)16-37(25)30(41)28(31(3,4)5)36-26(39)17-42-18-32(6)11-13-33-14-12-32/h7-10,19-20,24-25,28,33,38H,11-18H2,1-6H3,(H,35,40)(H,36,39)/t20-,24+,25-,28+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(4-methylpiperidin-4-yl)methoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(4-methylpiperidin-4-yl)methoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 613.83 g/mol, XLogP of 3.19, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[(4-methylpiperidin-4-yl)methoxy]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156885360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).