ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate

C36H61N3O8Sn — CID 140828337

About ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate (PubChem CID 140828337) has the molecular formula C36H61N3O8Sn and a molecular weight of 782.61 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 140828337
• Molecular Formula: C36H61N3O8Sn
• Molecular Weight: 782.61 g/mol
• Exact Mass: 783.35
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCNC(=O)CCCc1ccc([Sn](C)(C)C)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H52N3O8.3CH3.Sn/c1-31(2,3)42-27(38)21-20-25(29(40)44-33(7,8)9)36-30(41)35-24(28(39)43-32(4,5)6)18-14-22-34-26(37)19-13-17-23-15-11-10-12-16-23;;;;/h11-12,15-16,24-25H,13-14,17-22H2,1-9H3,(H,34,37)(H2,35,36,41);3*1H3;/t24-,25-;;;;/m0..../s1
• InChIKey: DFVZTYZTCGZGHZ-GDMSDNAHSA-N
• XLogP: 5.29
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate (CID 140828337) is ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCNC(=O)CCCc1ccc([Sn](C)(C)C)cc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is DFVZTYZTCGZGHZ-GDMSDNAHSA-N. The full InChI is InChI=1S/C33H52N3O8.3CH3.Sn/c1-31(2,3)42-27(38)21-20-25(29(40)44-33(7,8)9)36-30(41)35-24(28(39)43-32(4,5)6)18-14-22-34-26(37)19-13-17-23-15-11-10-12-16-23;;;;/h11-12,15-16,24-25H,13-14,17-22H2,1-9H3,(H,34,37)(H2,35,36,41);3*1H3;/t24-,25-;;;;/m0..../s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 782.61 g/mol, XLogP of 5.29, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 140828337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).