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

IUPACtert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3cc([N+](=O)[O-])ccc32)C1
InChIInChI=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)
InChIKeyBLFLATMUAKUGTN-UHFFFAOYSA-N
MW632.05 g/mol
LogP3.04
Rot. Bonds10

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 Nametert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate
PubChem CID130325109
Molecular FormulaC28H31ClFN7O7
Molecular Weight632.05 g/mol
Exact Mass631.20
IUPAC Nametert-butyl N-[3-[[2-(3-carbamoyl-5-nitroindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3cc([N+](=O)[O-])ccc32)C1
InChIInChI=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)
InChIKeyBLFLATMUAKUGTN-UHFFFAOYSA-N
XLogP3.04
TPSA191.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.05
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).