ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate

C43H44ClN9O9 — CID 156748286

About ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate

ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate (PubChem CID 156748286) has the molecular formula C43H44ClN9O9 and a molecular weight of 866.33 g/mol. Its IUPAC name is ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate
• PubChem CID: 156748286
• Molecular Formula: C43H44ClN9O9
• Molecular Weight: 866.33 g/mol
• Exact Mass: 865.30
• IUPAC Name: ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1c2ccccc2CC1(NC(=O)C(Cc1ccc(NC(=O)Oc2ccccc2)cc1)NC(=O)C(=O)Nc1cc(Cl)ccc1-n1cnnn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C43H44ClN9O9/c1-41(2,3)61-38(57)43(24-27-12-10-11-15-33(27)53(43)40(59)62-42(4,5)6)49-35(54)32(22-26-16-19-29(20-17-26)46-39(58)60-30-13-8-7-9-14-30)48-37(56)36(55)47-31-23-28(44)18-21-34(31)52-25-45-50-51-52/h7-21,23,25,32H,22,24H2,1-6H3,(H,46,58)(H,47,55)(H,48,56)(H,49,54)
• InChIKey: BLOPVEBBCWMKFN-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 225.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.33
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate?

The IUPAC name of ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate (CID 156748286) is ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate.

What is the SMILES notation for ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate?

The canonical SMILES for ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate is CC(C)(C)OC(=O)N1c2ccccc2CC1(NC(=O)C(Cc1ccc(NC(=O)Oc2ccccc2)cc1)NC(=O)C(=O)Nc1cc(Cl)ccc1-n1cnnn1)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate?

The InChIKey is BLOPVEBBCWMKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClN9O9/c1-41(2,3)61-38(57)43(24-27-12-10-11-15-33(27)53(43)40(59)62-42(4,5)6)49-35(54)32(22-26-16-19-29(20-17-26)46-39(58)60-30-13-8-7-9-14-30)48-37(56)36(55)47-31-23-28(44)18-21-34(31)52-25-45-50-51-52/h7-21,23,25,32H,22,24H2,1-6H3,(H,46,58)(H,47,55)(H,48,56)(H,49,54).

What are the key properties of ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate?

ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate has a molecular weight of 866.33 g/mol, XLogP of 5.74, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-(phenoxycarbonylamino)phenyl]propanoyl]amino]-3H-indole-1,2-dicarboxylate is sourced from PubChem (CID 156748286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).