tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate

C77H95N3O12S — CID 158700272

About tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate

tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate (PubChem CID 158700272) has the molecular formula C77H95N3O12S and a molecular weight of 1286.68 g/mol. Its IUPAC name is tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate.

Molecular Properties

• Compound Name: tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
• PubChem CID: 158700272
• Molecular Formula: C77H95N3O12S
• Molecular Weight: 1286.68 g/mol
• Exact Mass: 1285.66
• IUPAC Name: tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate
• SMILES: CCCCCCCCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccc(OCC)cc1
• InChI: InChI=1S/C77H95N3O12S/c1-9-11-12-13-14-30-41-63(81)50-58(48-55-31-20-15-21-32-55)71(85)78-66(49-56-33-22-16-23-34-56)68(82)47-46-65(80-74(88)92-76(6,7)8)69(83)51-59(52-70(84)91-75(3,4)5)72(86)79-67(73(87)90-53-57-42-44-64(45-43-57)89-10-2)54-93-77(60-35-24-17-25-36-60,61-37-26-18-27-38-61)62-39-28-19-29-40-62/h15-29,31-40,42-45,58-59,65-67H,9-14,30,41,46-54H2,1-8H3,(H,78,85)(H,79,86)(H,80,88)/t58-,59+,65+,66+,67+/m1/s1
• InChIKey: UCLTZXFDRKZQDH-ZRQHJIKUSA-N
• XLogP: 14.18
• TPSA: 209.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.68
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate?

The IUPAC name of tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate (CID 158700272) is tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate.

What is the SMILES notation for tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate?

The canonical SMILES for tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate is CCCCCCCCC(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccc(OCC)cc1.

What is the InChIKey of tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate?

The InChIKey is UCLTZXFDRKZQDH-ZRQHJIKUSA-N. The full InChI is InChI=1S/C77H95N3O12S/c1-9-11-12-13-14-30-41-63(81)50-58(48-55-31-20-15-21-32-55)71(85)78-66(49-56-33-22-16-23-34-56)68(82)47-46-65(80-74(88)92-76(6,7)8)69(83)51-59(52-70(84)91-75(3,4)5)72(86)79-67(73(87)90-53-57-42-44-64(45-43-57)89-10-2)54-93-77(60-35-24-17-25-36-60,61-37-26-18-27-38-61)62-39-28-19-29-40-62/h15-29,31-40,42-45,58-59,65-67H,9-14,30,41,46-54H2,1-8H3,(H,78,85)(H,79,86)(H,80,88)/t58-,59+,65+,66+,67+/m1/s1.

What are the key properties of tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate?

tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate has a molecular weight of 1286.68 g/mol, XLogP of 14.18, 38 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,6S,10S)-10-[[(2R)-2-benzyl-4-oxododecanoyl]amino]-3-[[(2R)-1-[(4-ethoxyphenyl)methoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamoyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-11-phenylundecanoate is sourced from PubChem (CID 158700272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).