tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate

C45H53N5O11S — CID 129271519

About tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate

tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate (PubChem CID 129271519) has the molecular formula C45H53N5O11S and a molecular weight of 872.01 g/mol. Its IUPAC name is tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate
• PubChem CID: 129271519
• Molecular Formula: C45H53N5O11S
• Molecular Weight: 872.01 g/mol
• Exact Mass: 871.35
• IUPAC Name: tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate
• SMILES: CC(C)(C)OC(=O)CC(/C=C/S(=O)Oc1ccccc1)NC(=O)CNC(=O)C(Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C45H53N5O11S/c1-44(2,3)59-39(52)26-33(23-24-62(57)61-34-18-11-8-12-19-34)48-38(51)28-46-41(54)36(25-32-22-21-31-17-13-14-20-35(31)47-32)49-42(55)37(27-40(53)60-45(4,5)6)50-43(56)58-29-30-15-9-7-10-16-30/h7-24,33,36-37H,25-29H2,1-6H3,(H,46,54)(H,48,51)(H,49,55)(H,50,56)/b24-23+/t33?,36?,37-,62?/m0/s1
• InChIKey: NUWRDSWRDJRWLX-PXIWUMJASA-N
• XLogP: 4.88
• TPSA: 217.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.01
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate?

The IUPAC name of tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate (CID 129271519) is tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate.

What is the SMILES notation for tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate?

The canonical SMILES for tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate is CC(C)(C)OC(=O)CC(/C=C/S(=O)Oc1ccccc1)NC(=O)CNC(=O)C(Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate?

The InChIKey is NUWRDSWRDJRWLX-PXIWUMJASA-N. The full InChI is InChI=1S/C45H53N5O11S/c1-44(2,3)59-39(52)26-33(23-24-62(57)61-34-18-11-8-12-19-34)48-38(51)28-46-41(54)36(25-32-22-21-31-17-13-14-20-35(31)47-32)49-42(55)37(27-40(53)60-45(4,5)6)50-43(56)58-29-30-15-9-7-10-16-30/h7-24,33,36-37H,25-29H2,1-6H3,(H,46,54)(H,48,51)(H,49,55)(H,50,56)/b24-23+/t33?,36?,37-,62?/m0/s1.

What are the key properties of tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate?

tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate has a molecular weight of 872.01 g/mol, XLogP of 4.88, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[[2-[[2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-quinolin-2-ylpropanoyl]amino]acetyl]amino]-5-phenoxysulfinylpent-4-enoate is sourced from PubChem (CID 129271519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).