tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate

C33H40N6O8S — CID 54348307

About tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate

tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate (PubChem CID 54348307) has the molecular formula C33H40N6O8S and a molecular weight of 680.78 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate
• PubChem CID: 54348307
• Molecular Formula: C33H40N6O8S
• Molecular Weight: 680.78 g/mol
• Exact Mass: 680.26
• IUPAC Name: tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate
• SMILES: CC(C)(C)OC(=O)C[C@H](NC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2)n1)C(=O)Nc1ccccc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H40N6O8S/c1-32(2,3)46-26(41)16-23(28(43)37-22-15-11-10-14-21(22)29(44)47-33(4,5)6)36-25(40)18-34-27(42)24-19-48-31(38-24)39-30(45)35-17-20-12-8-7-9-13-20/h7-15,19,23H,16-18H2,1-6H3,(H,34,42)(H,36,40)(H,37,43)(H2,35,38,39,45)/t23-/m0/s1
• InChIKey: UDWHKSLUEHOYGJ-QHCPKHFHSA-N
• XLogP: 4.01
• TPSA: 193.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.78
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate?

The IUPAC name of tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate (CID 54348307) is tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate.

What is the SMILES notation for tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate?

The canonical SMILES for tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate is CC(C)(C)OC(=O)C[C@H](NC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2)n1)C(=O)Nc1ccccc1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate?

The InChIKey is UDWHKSLUEHOYGJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H40N6O8S/c1-32(2,3)46-26(41)16-23(28(43)37-22-15-11-10-14-21(22)29(44)47-33(4,5)6)36-25(40)18-34-27(42)24-19-48-31(38-24)39-30(45)35-17-20-12-8-7-9-13-20/h7-15,19,23H,16-18H2,1-6H3,(H,34,42)(H,36,40)(H,37,43)(H2,35,38,39,45)/t23-/m0/s1.

What are the key properties of tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate?

tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate has a molecular weight of 680.78 g/mol, XLogP of 4.01, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2S)-2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 54348307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).