benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate

C26H43N5O5 — CID 89492026

About benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate

benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate (PubChem CID 89492026) has the molecular formula C26H43N5O5 and a molecular weight of 505.66 g/mol. Its IUPAC name is benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate
• PubChem CID: 89492026
• Molecular Formula: C26H43N5O5
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.33
• IUPAC Name: benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate
• SMILES: C/C(N)=N\CCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(C)(C)CN(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H43N5O5/c1-19(27)28-15-11-14-21(30-23(33)36-25(2,3)4)22(32)29-17-26(5,6)18-31(7)24(34)35-16-20-12-9-8-10-13-20/h8-10,12-13,21H,11,14-18H2,1-7H3,(H2,27,28)(H,29,32)(H,30,33)/t21-/m0/s1
• InChIKey: WSPTZKYYJBQLTQ-NRFANRHFSA-N
• XLogP: 3.45
• TPSA: 135.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate?

The IUPAC name of benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate (CID 89492026) is benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate is C/C(N)=N\CCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(C)(C)CN(C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate?

The InChIKey is WSPTZKYYJBQLTQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H43N5O5/c1-19(27)28-15-11-14-21(30-23(33)36-25(2,3)4)22(32)29-17-26(5,6)18-31(7)24(34)35-16-20-12-9-8-10-13-20/h8-10,12-13,21H,11,14-18H2,1-7H3,(H2,27,28)(H,29,32)(H,30,33)/t21-/m0/s1.

What are the key properties of benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate?

benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate has a molecular weight of 505.66 g/mol, XLogP of 3.45, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-[[(2S)-5-(1-aminoethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethylpropyl]-N-methylcarbamate is sourced from PubChem (CID 89492026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).