tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate

C43H59N5O11S — CID 135202094

About tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate

tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate (PubChem CID 135202094) has the molecular formula C43H59N5O11S and a molecular weight of 854.04 g/mol. Its IUPAC name is tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate
• PubChem CID: 135202094
• Molecular Formula: C43H59N5O11S
• Molecular Weight: 854.04 g/mol
• Exact Mass: 853.39
• IUPAC Name: tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate
• SMILES: CC(C)[C@H](NC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C43H59N5O11S/c1-27(2)37(40(53)44-30(20-21-60(10,55)56)23-35(49)58-42(3,4)5)47-39(52)32(22-29-25-48(9)34-19-15-14-18-31(29)34)45-38(51)33(24-36(50)59-43(6,7)8)46-41(54)57-26-28-16-12-11-13-17-28/h11-21,25,27,30,32-33,37H,22-24,26H2,1-10H3,(H,44,53)(H,45,51)(H,46,54)(H,47,52)/b21-20+/t30-,32?,33+,37+/m1/s1
• InChIKey: OIKAICUKGYPFSZ-FYSURSSGSA-N
• XLogP: 4.15
• TPSA: 217.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.04
LogP ≤ 5	4.15
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,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate?

The IUPAC name of tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate (CID 135202094) is tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate.

What is the SMILES notation for tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate?

The canonical SMILES for tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate is CC(C)[C@H](NC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate?

The InChIKey is OIKAICUKGYPFSZ-FYSURSSGSA-N. The full InChI is InChI=1S/C43H59N5O11S/c1-27(2)37(40(53)44-30(20-21-60(10,55)56)23-35(49)58-42(3,4)5)47-39(52)32(22-29-25-48(9)34-19-15-14-18-31(29)34)45-38(51)33(24-36(50)59-43(6,7)8)46-41(54)57-26-28-16-12-11-13-17-28/h11-21,25,27,30,32-33,37H,22-24,26H2,1-10H3,(H,44,53)(H,45,51)(H,46,54)(H,47,52)/b21-20+/t30-,32?,33+,37+/m1/s1.

What are the key properties of tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate?

tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate has a molecular weight of 854.04 g/mol, XLogP of 4.15, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E,3S)-3-[[(2S)-3-methyl-2-[[3-(1-methylindol-3-yl)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]butanoyl]amino]-5-methylsulfonylpent-4-enoate is sourced from PubChem (CID 135202094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).