methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate

C47H52N2O5S — CID 67601544

About methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate (PubChem CID 67601544) has the molecular formula C47H52N2O5S and a molecular weight of 757.01 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate
• PubChem CID: 67601544
• Molecular Formula: C47H52N2O5S
• Molecular Weight: 757.01 g/mol
• Exact Mass: 756.36
• IUPAC Name: methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NCC(CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C47H52N2O5S/c1-33(2)29-42(45(52)53-6)49-43(50)40-28-27-39(30-41(40)34-19-11-7-12-20-34)48-31-35(44(51)54-46(3,4)5)32-55-47(36-21-13-8-14-22-36,37-23-15-9-16-24-37)38-25-17-10-18-26-38/h7-28,30,33,35,42,48H,29,31-32H2,1-6H3,(H,49,50)/t35?,42-/m0/s1
• InChIKey: NZPZNRHERVTCDT-LEKQVXNCSA-N
• XLogP: 9.77
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.01
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	2
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)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate?

The IUPAC name of methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate (CID 67601544) is methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate.

What is the SMILES notation for methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate?

The canonical SMILES for methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NCC(CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate?

The InChIKey is NZPZNRHERVTCDT-LEKQVXNCSA-N. The full InChI is InChI=1S/C47H52N2O5S/c1-33(2)29-42(45(52)53-6)49-43(50)40-28-27-39(30-41(40)34-19-11-7-12-20-34)48-31-35(44(51)54-46(3,4)5)32-55-47(36-21-13-8-14-22-36,37-23-15-9-16-24-37)38-25-17-10-18-26-38/h7-28,30,33,35,42,48H,29,31-32H2,1-6H3,(H,49,50)/t35?,42-/m0/s1.

What are the key properties of methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate?

methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate has a molecular weight of 757.01 g/mol, XLogP of 9.77, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-methyl-2-[[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(tritylsulfanylmethyl)propyl]amino]-2-phenylbenzoyl]amino]pentanoate is sourced from PubChem (CID 67601544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).