methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid

C69H64N4O5S3 — CID 138708303

About methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid

methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid (PubChem CID 138708303) has the molecular formula C69H64N4O5S3 and a molecular weight of 1125.50 g/mol. Its IUPAC name is methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid
• PubChem CID: 138708303
• Molecular Formula: C69H64N4O5S3
• Molecular Weight: 1125.50 g/mol
• Exact Mass: 1124.40
• IUPAC Name: methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid
• SMILES: CNC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N(C)C(=O)O
• InChI: InChI=1S/C69H64N4O5S3/c1-70-63(74)60(48-79-67(51-30-12-3-13-31-51,52-32-14-4-15-33-52)53-34-16-5-17-35-53)71-64(75)61(49-80-68(54-36-18-6-19-37-54,55-38-20-7-21-39-55)56-40-22-8-23-41-56)72-65(76)62(73(2)66(77)78)50-81-69(57-42-24-9-25-43-57,58-44-26-10-27-45-58)59-46-28-11-29-47-59/h3-47,60-62H,48-50H2,1-2H3,(H,70,74)(H,71,75)(H,72,76)(H,77,78)/t60-,61-,62-/m1/s1
• InChIKey: GKGGCPPHIAPBCZ-DLAFNDBQSA-N
• XLogP: 12.86
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.50
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid?

The IUPAC name of methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid (CID 138708303) is methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid.

What is the SMILES notation for methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid?

The canonical SMILES for methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid is CNC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N(C)C(=O)O.

What is the InChIKey of methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid?

The InChIKey is GKGGCPPHIAPBCZ-DLAFNDBQSA-N. The full InChI is InChI=1S/C69H64N4O5S3/c1-70-63(74)60(48-79-67(51-30-12-3-13-31-51,52-32-14-4-15-33-52)53-34-16-5-17-35-53)71-64(75)61(49-80-68(54-36-18-6-19-37-54,55-38-20-7-21-39-55)56-40-22-8-23-41-56)72-65(76)62(73(2)66(77)78)50-81-69(57-42-24-9-25-43-57,58-44-26-10-27-45-58)59-46-28-11-29-47-59/h3-47,60-62H,48-50H2,1-2H3,(H,70,74)(H,71,75)(H,72,76)(H,77,78)/t60-,61-,62-/m1/s1.

What are the key properties of methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid?

methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid has a molecular weight of 1125.50 g/mol, XLogP of 12.86, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamic acid is sourced from PubChem (CID 138708303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).