benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate

C34H50N6O8S — CID 10676217

About benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate

benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate (PubChem CID 10676217) has the molecular formula C34H50N6O8S and a molecular weight of 702.88 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate
• PubChem CID: 10676217
• Molecular Formula: C34H50N6O8S
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.34
• IUPAC Name: benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate
• SMILES: Cc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCC(=O)OCc2ccccc2)C(C)C)c(C)c1
• InChI: InChI=1S/C34H50N6O8S/c1-21(2)28(31(43)37-19-27(41)47-20-25-13-10-9-11-14-25)39-30(42)26(38-33(44)48-34(6,7)8)15-12-16-36-32(35)40-49(45,46)29-23(4)17-22(3)18-24(29)5/h9-11,13-14,17-18,21,26,28H,12,15-16,19-20H2,1-8H3,(H,37,43)(H,38,44)(H,39,42)(H3,35,36,40)/t26-,28-/m0/s1
• InChIKey: PJAZETFJIDTWTA-XCZPVHLTSA-N
• XLogP: 2.88
• TPSA: 207.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate?

The IUPAC name of benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate (CID 10676217) is benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate.

What is the SMILES notation for benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate?

The canonical SMILES for benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate is Cc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCC(=O)OCc2ccccc2)C(C)C)c(C)c1.

What is the InChIKey of benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate?

The InChIKey is PJAZETFJIDTWTA-XCZPVHLTSA-N. The full InChI is InChI=1S/C34H50N6O8S/c1-21(2)28(31(43)37-19-27(41)47-20-25-13-10-9-11-14-25)39-30(42)26(38-33(44)48-34(6,7)8)15-12-16-36-32(35)40-49(45,46)29-23(4)17-22(3)18-24(29)5/h9-11,13-14,17-18,21,26,28H,12,15-16,19-20H2,1-8H3,(H,37,43)(H,38,44)(H,39,42)(H3,35,36,40)/t26-,28-/m0/s1.

What are the key properties of benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate?

benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate has a molecular weight of 702.88 g/mol, XLogP of 2.88, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 10676217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).