tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate

C34H41ClIN6O4P — CID 171067756

About tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate

tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate (PubChem CID 171067756) has the molecular formula C34H41ClIN6O4P and a molecular weight of 791.07 g/mol. Its IUPAC name is tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate
• PubChem CID: 171067756
• Molecular Formula: C34H41ClIN6O4P
• Molecular Weight: 791.07 g/mol
• Exact Mass: 790.17
• IUPAC Name: tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate
• SMILES: CN(C)C(=O)c1cc(NCCCNC(=O)CCN(Cc2ccc(-c3ccccc3)c(Cl)c2)C(=O)OC(C)(C)C)c2cnn(PI)c2c1
• InChI: InChI=1S/C34H41ClIN6O4P/c1-34(2,3)46-33(45)41(22-23-12-13-26(28(35)18-23)24-10-7-6-8-11-24)17-14-31(43)38-16-9-15-37-29-19-25(32(44)40(4)5)20-30-27(29)21-39-42(30)47-36/h6-8,10-13,18-21,37,47H,9,14-17,22H2,1-5H3,(H,38,43)
• InChIKey: LWFDQTRCFHCOSA-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.07
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate (CID 171067756) is tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate is CN(C)C(=O)c1cc(NCCCNC(=O)CCN(Cc2ccc(-c3ccccc3)c(Cl)c2)C(=O)OC(C)(C)C)c2cnn(PI)c2c1.

What is the InChIKey of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate?

The InChIKey is LWFDQTRCFHCOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClIN6O4P/c1-34(2,3)46-33(45)41(22-23-12-13-26(28(35)18-23)24-10-7-6-8-11-24)17-14-31(43)38-16-9-15-37-29-19-25(32(44)40(4)5)20-30-27(29)21-39-42(30)47-36/h6-8,10-13,18-21,37,47H,9,14-17,22H2,1-5H3,(H,38,43).

What are the key properties of tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate?

tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate has a molecular weight of 791.07 g/mol, XLogP of 7.60, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3-chloro-4-phenylphenyl)methyl]-N-[3-[3-[[6-(dimethylcarbamoyl)-1-iodophosphanylindazol-4-yl]amino]propylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 171067756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).