[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C27H28F3N5O7S — CID 167141837

About [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 167141837) has the molecular formula C27H28F3N5O7S and a molecular weight of 623.61 g/mol. Its IUPAC name is [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• PubChem CID: 167141837
• Molecular Formula: C27H28F3N5O7S
• Molecular Weight: 623.61 g/mol
• Exact Mass: 623.17
• IUPAC Name: [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• SMILES: COc1cccc2[nH]c(C(=O)NCC(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3sc(C)nc3C(F)(F)F)cc12
• InChI: InChI=1S/C27H28F3N5O7S/c1-13-33-23(27(28,29)30)22(43-13)26(40)42-12-19(36)17(9-14-5-4-8-31-24(14)38)35-21(37)11-32-25(39)18-10-15-16(34-18)6-3-7-20(15)41-2/h3,6-7,10,14,17,34H,4-5,8-9,11-12H2,1-2H3,(H,31,38)(H,32,39)(H,35,37)/t14-,17-/m0/s1
• InChIKey: VOTRWFXDLRTUDO-YOEHRIQHSA-N
• XLogP: 2.52
• TPSA: 168.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.61
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?

The IUPAC name of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 167141837) is [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

What is the SMILES notation for [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?

The canonical SMILES for [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is COc1cccc2[nH]c(C(=O)NCC(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3sc(C)nc3C(F)(F)F)cc12.

What is the InChIKey of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?

The InChIKey is VOTRWFXDLRTUDO-YOEHRIQHSA-N. The full InChI is InChI=1S/C27H28F3N5O7S/c1-13-33-23(27(28,29)30)22(43-13)26(40)42-12-19(36)17(9-14-5-4-8-31-24(14)38)35-21(37)11-32-25(39)18-10-15-16(34-18)6-3-7-20(15)41-2/h3,6-7,10,14,17,34H,4-5,8-9,11-12H2,1-2H3,(H,31,38)(H,32,39)(H,35,37)/t14-,17-/m0/s1.

What are the key properties of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?

[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 623.61 g/mol, XLogP of 2.52, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 167141837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).