(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid

C58H63ClN4O8S — CID 175713867

About (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 175713867) has the molecular formula C58H63ClN4O8S and a molecular weight of 1011.68 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 175713867
• Molecular Formula: C58H63ClN4O8S
• Molecular Weight: 1011.68 g/mol
• Exact Mass: 1010.41
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C58H63ClN4O8S/c1-56(2,3)70-46-33-29-41(30-34-46)35-47(51(64)61-49(54(67)68)37-39-19-11-7-12-20-39)60-53(66)50(62-52(65)48(63-55(69)71-57(4,5)6)36-40-27-31-45(59)32-28-40)38-72-58(42-21-13-8-14-22-42,43-23-15-9-16-24-43)44-25-17-10-18-26-44/h7-34,47-50H,35-38H2,1-6H3,(H,60,66)(H,61,64)(H,62,65)(H,63,69)(H,67,68)/t47-,48-,49+,50+/m0/s1
• InChIKey: WVMHTIDRJOTZNE-NDQIPAMZSA-N
• XLogP: 9.70
• TPSA: 172.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.68
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid (CID 175713867) is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is WVMHTIDRJOTZNE-NDQIPAMZSA-N. The full InChI is InChI=1S/C58H63ClN4O8S/c1-56(2,3)70-46-33-29-41(30-34-46)35-47(51(64)61-49(54(67)68)37-39-19-11-7-12-20-39)60-53(66)50(62-52(65)48(63-55(69)71-57(4,5)6)36-40-27-31-45(59)32-28-40)38-72-58(42-21-13-8-14-22-42,43-23-15-9-16-24-43)44-25-17-10-18-26-44/h7-34,47-50H,35-38H2,1-6H3,(H,60,66)(H,61,64)(H,62,65)(H,63,69)(H,67,68)/t47-,48-,49+,50+/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid?

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1011.68 g/mol, XLogP of 9.70, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175713867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).