ditert-butyl 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C35H52IN9O12 — CID 86711731

About ditert-butyl 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 86711731) has the molecular formula C35H52IN9O12 and a molecular weight of 917.76 g/mol. Its IUPAC name is ditert-butyl 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 86711731
• Molecular Formula: C35H52IN9O12
• Molecular Weight: 917.76 g/mol
• Exact Mass: 917.28
• IUPAC Name: ditert-butyl 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CCC(NC(=O)NC(CCCCNC(=O)Cn1nnc(I)c1CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H52IN9O12/c1-33(2,3)55-28(47)16-15-24(31(49)57-35(7,8)9)40-32(50)39-23(30(48)56-34(4,5)6)12-10-11-17-37-27(46)20-43-26(29(36)41-42-43)19-38-22-14-13-21(44(51)52)18-25(22)45(53)54/h13-14,18,23-24,38H,10-12,15-17,19-20H2,1-9H3,(H,37,46)(H2,39,40,50)
• InChIKey: MRIVEBKZYONKNU-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 278.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.76
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 86711731) is ditert-butyl 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CCC(NC(=O)NC(CCCCNC(=O)Cn1nnc(I)c1CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is MRIVEBKZYONKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52IN9O12/c1-33(2,3)55-28(47)16-15-24(31(49)57-35(7,8)9)40-32(50)39-23(30(48)56-34(4,5)6)12-10-11-17-37-27(46)20-43-26(29(36)41-42-43)19-38-22-14-13-21(44(51)52)18-25(22)45(53)54/h13-14,18,23-24,38H,10-12,15-17,19-20H2,1-9H3,(H,37,46)(H2,39,40,50).

What are the key properties of ditert-butyl 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 917.76 g/mol, XLogP of 4.44, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[6-[[2-[5-[(2,4-dinitroanilino)methyl]-4-iodotriazol-1-yl]acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 86711731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).