Tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate

C₂₈H₃₁ClFN₇O₇ — CID 130325109

About Tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate

Tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate (PubChem CID 130325109) has the molecular formula C₂₈H₃₁ClFN₇O₇ and a molecular weight of 632.05 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate
• PubChem CID: 130325109
• Molecular Formula: C₂₈H₃₁ClFN₇O₇
• Molecular Weight: 632.05 g/mol
• Exact Mass: 631.20
• IUPAC Name: tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3cc([N+](=O)[O-])ccc32)C1
• InChI: InChI=1S/C28H31ClFN7O7/c1-28(2,3)44-27(41)33-16-9-18(10-16)35(13-22(38)32-12-15-5-4-6-20(29)24(15)30)23(39)14-36-21-8-7-17(37(42)43)11-19(21)25(34-36)26(31)40/h4-8,11,16,18H,9-10,12-14H2,1-3H3,(H2,31,40)(H,32,38)(H,33,41)
• InChIKey: BLFLATMUAKUGTN-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 191.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.05
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 Tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate?

The IUPAC name of Tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate (CID 130325109) is tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate.

What is the SMILES notation for Tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate?

The canonical SMILES for Tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3cc([N+](=O)[O-])ccc32)C1.

What is the InChIKey of Tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate?

The InChIKey is BLFLATMUAKUGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O7/c1-28(2,3)44-27(41)33-16-9-18(10-16)35(13-22(38)32-12-15-5-4-6-20(29)24(15)30)23(39)14-36-21-8-7-17(37(42)43)11-19(21)25(34-36)26(31)40/h4-8,11,16,18H,9-10,12-14H2,1-3H3,(H2,31,40)(H,32,38)(H,33,41).

What are the key properties of Tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate?

Tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate has a molecular weight of 632.05 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 130325109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130325109 — identifiers, structure, computed properties (public domain)

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