(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrrolidine-1,2-dicarboxamide

C39H48N4O4Si — CID 10842124

About (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrrolidine-1,2-dicarboxamide

(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 10842124) has the molecular formula C39H48N4O4Si and a molecular weight of 664.92 g/mol. Its IUPAC name is (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 10842124
• Molecular Formula: C39H48N4O4Si
• Molecular Weight: 664.92 g/mol
• Exact Mass: 664.34
• IUPAC Name: (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrrolidine-1,2-dicarboxamide
• SMILES: CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C39H48N4O4Si/c1-39(2,3)48(5,6)47-35-21-13-12-19-32(35)41-38(46)43-24-14-20-34(43)36(44)40-33(37(45)42(4)27-28-15-8-7-9-16-28)26-29-22-23-30-17-10-11-18-31(30)25-29/h7-13,15-19,21-23,25,33-34H,14,20,24,26-27H2,1-6H3,(H,40,44)(H,41,46)/t33-,34-/m0/s1
• InChIKey: JHMXPYUOEFRRDD-HEVIKAOCSA-N
• XLogP: 7.61
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.92
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrrolidine-1,2-dicarboxamide (CID 10842124) is (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrrolidine-1,2-dicarboxamide is CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrrolidine-1,2-dicarboxamide?

The InChIKey is JHMXPYUOEFRRDD-HEVIKAOCSA-N. The full InChI is InChI=1S/C39H48N4O4Si/c1-39(2,3)48(5,6)47-35-21-13-12-19-32(35)41-38(46)43-24-14-20-34(43)36(44)40-33(37(45)42(4)27-28-15-8-7-9-16-28)26-29-22-23-30-17-10-11-18-31(30)25-29/h7-13,15-19,21-23,25,33-34H,14,20,24,26-27H2,1-6H3,(H,40,44)(H,41,46)/t33-,34-/m0/s1.

What are the key properties of (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrrolidine-1,2-dicarboxamide?

(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 664.92 g/mol, XLogP of 7.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 10842124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).