(2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid

C33H41N2O4S+ — CID 57064795

About (2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid

(2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57064795) has the molecular formula C33H41N2O4S+ and a molecular weight of 561.77 g/mol. Its IUPAC name is (2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid
• PubChem CID: 57064795
• Molecular Formula: C33H41N2O4S+
• Molecular Weight: 561.77 g/mol
• Exact Mass: 561.28
• IUPAC Name: (2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid
• SMILES: C[C@@H]1CCC[N+]1(C[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H40N2O4S/c1-25-15-14-22-35(25,31(37)38)23-29(34-30(36)39-32(2,3)4)24-40-33(26-16-8-5-9-17-26,27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-13,16-21,25,29H,14-15,22-24H2,1-4H3,(H-,34,36,37,38)/p+1/t25-,29-,35?/m1/s1
• InChIKey: DRWHVQDZQJZAGT-MBIBALQZSA-O
• XLogP: 7.28
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid?

The IUPAC name of (2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid (CID 57064795) is (2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid.

What is the SMILES notation for (2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid?

The canonical SMILES for (2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid?

The InChIKey is DRWHVQDZQJZAGT-MBIBALQZSA-O. The full InChI is InChI=1S/C33H40N2O4S/c1-25-15-14-22-35(25,31(37)38)23-29(34-30(36)39-32(2,3)4)24-40-33(26-16-8-5-9-17-26,27-18-10-6-11-19-27)28-20-12-7-13-21-28/h5-13,16-21,25,29H,14-15,22-24H2,1-4H3,(H-,34,36,37,38)/p+1/t25-,29-,35?/m1/s1.

What are the key properties of (2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid?

(2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 561.77 g/mol, XLogP of 7.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57064795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).