tert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate

C28H32ClFN6O5 — CID 130299749

IUPACtert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1
InChIInChI=1S/C28H32ClFN6O5/c1-28(2,3)41-27(40)34-12-11-18(14-34)35(15-22(37)32-13-17-7-6-9-20(29)24(17)30)23(38)16-36-21-10-5-4-8-19(21)25(33-36)26(31)39/h4-10,18H,11-16H2,1-3H3,(H2,31,39)(H,32,37)/t18-/m0/s1
InChIKeyOYBGHMPASFTRJD-SFHVURJKSA-N
MW587.05 g/mol
LogP3.08
Rot. Bonds8

About tert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate (PubChem CID 130299749) has the molecular formula C28H32ClFN6O5 and a molecular weight of 587.05 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate
PubChem CID130299749
Molecular FormulaC28H32ClFN6O5
Molecular Weight587.05 g/mol
Exact Mass586.21
IUPAC Nametert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1
InChIInChI=1S/C28H32ClFN6O5/c1-28(2,3)41-27(40)34-12-11-18(14-34)35(15-22(37)32-13-17-7-6-9-20(29)24(17)30)23(38)16-36-21-10-5-4-8-19(21)25(33-36)26(31)39/h4-10,18H,11-16H2,1-3H3,(H2,31,39)(H,32,37)/t18-/m0/s1
InChIKeyOYBGHMPASFTRJD-SFHVURJKSA-N
XLogP3.08
TPSA139.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.05
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate (CID 130299749) is tert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N(CC(=O)NCc2cccc(Cl)c2F)C(=O)Cn2nc(C(N)=O)c3ccccc32)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is OYBGHMPASFTRJD-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32ClFN6O5/c1-28(2,3)41-27(40)34-12-11-18(14-34)35(15-22(37)32-13-17-7-6-9-20(29)24(17)30)23(38)16-36-21-10-5-4-8-19(21)25(33-36)26(31)39/h4-10,18H,11-16H2,1-3H3,(H2,31,39)(H,32,37)/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 587.05 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-(3-carbamoylindazol-1-yl)acetyl]-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130299749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).