tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate

C41H60N4O11S — CID 10930841

About tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate

tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate (PubChem CID 10930841) has the molecular formula C41H60N4O11S and a molecular weight of 817.01 g/mol. Its IUPAC name is tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
• PubChem CID: 10930841
• Molecular Formula: C41H60N4O11S
• Molecular Weight: 817.01 g/mol
• Exact Mass: 816.40
• IUPAC Name: tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate
• SMILES: CN(CCC(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCS(C)=O)NC(=O)[C@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C41H60N4O11S/c1-39(2,3)54-33(46)21-23-45(10)36(49)32(26-27-15-13-12-14-16-27)43-34(47)30(22-24-57(11)52)42-35(48)31(44-37(50)55-40(4,5)6)25-28-17-19-29(20-18-28)53-38(51)56-41(7,8)9/h12-20,30-32H,21-26H2,1-11H3,(H,42,48)(H,43,47)(H,44,50)/t30-,31+,32+,57?/m1/s1
• InChIKey: SSTYNUCRMFJQKJ-WMKKXPMKSA-N
• XLogP: 4.61
• TPSA: 195.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.01
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate (CID 10930841) is tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate is CN(CCC(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCS(C)=O)NC(=O)[C@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

The InChIKey is SSTYNUCRMFJQKJ-WMKKXPMKSA-N. The full InChI is InChI=1S/C41H60N4O11S/c1-39(2,3)54-33(46)21-23-45(10)36(49)32(26-27-15-13-12-14-16-27)43-34(47)30(22-24-57(11)52)42-35(48)31(44-37(50)55-40(4,5)6)25-28-17-19-29(20-18-28)53-38(51)56-41(7,8)9/h12-20,30-32H,21-26H2,1-11H3,(H,42,48)(H,43,47)(H,44,50)/t30-,31+,32+,57?/m1/s1.

What are the key properties of tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate?

tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate has a molecular weight of 817.01 g/mol, XLogP of 4.61, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[methyl-[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 10930841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).