3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C47H57N5O10S — CID 123961419

About 3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 123961419) has the molecular formula C47H57N5O10S and a molecular weight of 884.06 g/mol. Its IUPAC name is 3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 123961419
• Molecular Formula: C47H57N5O10S
• Molecular Weight: 884.06 g/mol
• Exact Mass: 883.38
• IUPAC Name: 3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(OC(=O)NCCCC(NC(=O)OC(C)(C)C)C(=O)NC(CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(N)=O)cc1)C(=O)O
• InChI: InChI=1S/C47H57N5O10S/c1-45(2,3)61-43(58)51-36(23-16-28-49-42(57)60-35-26-24-31(25-27-35)29-37(41(55)56)52-44(59)62-46(4,5)6)40(54)50-38(39(48)53)30-63-47(32-17-10-7-11-18-32,33-19-12-8-13-20-33)34-21-14-9-15-22-34/h7-15,17-22,24-27,36-38H,16,23,28-30H2,1-6H3,(H2,48,53)(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,55,56)
• InChIKey: HPYWJOOVNHMKAZ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 224.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.06
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 123961419) is 3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(OC(=O)NCCCC(NC(=O)OC(C)(C)C)C(=O)NC(CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(N)=O)cc1)C(=O)O.

What is the InChIKey of 3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is HPYWJOOVNHMKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57N5O10S/c1-45(2,3)61-43(58)51-36(23-16-28-49-42(57)60-35-26-24-31(25-27-35)29-37(41(55)56)52-44(59)62-46(4,5)6)40(54)50-38(39(48)53)30-63-47(32-17-10-7-11-18-32,33-19-12-8-13-20-33)34-21-14-9-15-22-34/h7-15,17-22,24-27,36-38H,16,23,28-30H2,1-6H3,(H2,48,53)(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,55,56).

What are the key properties of 3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 884.06 g/mol, XLogP of 6.66, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-[(1-amino-1-oxo-3-tritylsulfanylpropan-2-yl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamoyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 123961419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).