tert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate

C29H34ClFN6O5 — CID 130325052

IUPACtert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(CN(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1
InChIInChI=1S/C29H34ClFN6O5/c1-29(2,3)42-28(41)34-19-11-17(12-19)14-36(15-23(38)33-13-18-7-6-9-21(30)25(18)31)24(39)16-37-22-10-5-4-8-20(22)26(35-37)27(32)40/h4-10,17,19H,11-16H2,1-3H3,(H2,32,40)(H,33,38)(H,34,41)
InChIKeyUFPZNFBHWPKIQB-UHFFFAOYSA-N
MW601.08 g/mol
LogP3.38
Rot. Bonds10

About tert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate

tert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate (PubChem CID 130325052) has the molecular formula C29H34ClFN6O5 and a molecular weight of 601.08 g/mol. Its IUPAC name is tert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate
PubChem CID130325052
Molecular FormulaC29H34ClFN6O5
Molecular Weight601.08 g/mol
Exact Mass600.23
IUPAC Nametert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(CN(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1
InChIInChI=1S/C29H34ClFN6O5/c1-29(2,3)42-28(41)34-19-11-17(12-19)14-36(15-23(38)33-13-18-7-6-9-21(30)25(18)31)24(39)16-37-22-10-5-4-8-20(22)26(35-37)27(32)40/h4-10,17,19H,11-16H2,1-3H3,(H2,32,40)(H,33,38)(H,34,41)
InChIKeyUFPZNFBHWPKIQB-UHFFFAOYSA-N
XLogP3.38
TPSA148.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.08
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate (CID 130325052) is tert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(CN(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1.
What is the InChIKey of tert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate?
The InChIKey is UFPZNFBHWPKIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN6O5/c1-29(2,3)42-28(41)34-19-11-17(12-19)14-36(15-23(38)33-13-18-7-6-9-21(30)25(18)31)24(39)16-37-22-10-5-4-8-20(22)26(35-37)27(32)40/h4-10,17,19H,11-16H2,1-3H3,(H2,32,40)(H,33,38)(H,34,41).
What are the key properties of tert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate?
tert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate has a molecular weight of 601.08 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]methyl]cyclobutyl]carbamate is sourced from PubChem (CID 130325052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).