ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C44H67N9O16 — CID 159170019

About ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 159170019) has the molecular formula C44H67N9O16 and a molecular weight of 978.07 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 159170019
• Molecular Formula: C44H67N9O16
• Molecular Weight: 978.07 g/mol
• Exact Mass: 977.47
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCOCCOC(=O)n1cnc(CCNC(=O)CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H67N9O16/c1-42(2,3)67-37(56)18-17-33(39(58)69-44(7,8)9)50-40(59)49-32(38(57)68-43(4,5)6)13-10-11-20-45-35(54)14-12-22-65-23-24-66-41(60)51-27-29(48-28-51)19-21-46-36(55)26-47-31-16-15-30(52(61)62)25-34(31)53(63)64/h15-16,25,27-28,32-33,47H,10-14,17-24,26H2,1-9H3,(H,45,54)(H,46,55)(H2,49,50,59)/t32-,33-/m0/s1
• InChIKey: QELAMTDSTAAELP-LQJZCPKCSA-N
• XLogP: 4.38
• TPSA: 329.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.07
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 159170019) is ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCOCCOC(=O)n1cnc(CCNC(=O)CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is QELAMTDSTAAELP-LQJZCPKCSA-N. The full InChI is InChI=1S/C44H67N9O16/c1-42(2,3)67-37(56)18-17-33(39(58)69-44(7,8)9)50-40(59)49-32(38(57)68-43(4,5)6)13-10-11-20-45-35(54)14-12-22-65-23-24-66-41(60)51-27-29(48-28-51)19-21-46-36(55)26-47-31-16-15-30(52(61)62)25-34(31)53(63)64/h15-16,25,27-28,32-33,47H,10-14,17-24,26H2,1-9H3,(H,45,54)(H,46,55)(H2,49,50,59)/t32-,33-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 978.07 g/mol, XLogP of 4.38, 27 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[4-[2-[4-[2-[[2-(2,4-dinitroanilino)acetyl]amino]ethyl]imidazole-1-carbonyl]oxyethoxy]butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 159170019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).