(2-methyl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C37H51FN6O5S — CID 57365889

About (2-methyl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

(2-methyl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 57365889) has the molecular formula C37H51FN6O5S and a molecular weight of 710.92 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (2-methyl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 57365889
• Molecular Formula: C37H51FN6O5S
• Molecular Weight: 710.92 g/mol
• Exact Mass: 710.36
• IUPAC Name: (2-methyl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: Cc1nc(OC(=O)N(C)[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc(F)cc3)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1
• InChI: InChI=1S/C37H51FN6O5S/c1-24(2)33(42(7)36(48)49-32-23-50-25(3)39-32)35(47)40-29(19-26-11-9-8-10-12-26)31(45)22-44-18-17-43(20-27-13-15-28(38)16-14-27)21-30(44)34(46)41-37(4,5)6/h8-16,23-24,29-31,33,45H,17-22H2,1-7H3,(H,40,47)(H,41,46)/t29-,30-,31+,33-/m0/s1
• InChIKey: CTTOFMHBSUFNKZ-YUPAOTDASA-N
• XLogP: 4.24
• TPSA: 127.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.92
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of (2-methyl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 57365889) is (2-methyl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for (2-methyl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is Cc1nc(OC(=O)N(C)[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3ccc(F)cc3)C[C@H]2C(=O)NC(C)(C)C)C(C)C)cs1.

What is the InChIKey of (2-methyl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is CTTOFMHBSUFNKZ-YUPAOTDASA-N. The full InChI is InChI=1S/C37H51FN6O5S/c1-24(2)33(42(7)36(48)49-32-23-50-25(3)39-32)35(47)40-29(19-26-11-9-8-10-12-26)31(45)22-44-18-17-43(20-27-13-15-28(38)16-14-27)21-30(44)34(46)41-37(4,5)6/h8-16,23-24,29-31,33,45H,17-22H2,1-7H3,(H,40,47)(H,41,46)/t29-,30-,31+,33-/m0/s1.

What are the key properties of (2-methyl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

(2-methyl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 710.92 g/mol, XLogP of 4.24, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-1,3-thiazol-4-yl) N-[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 57365889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).