tert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate

C34H33ClF2N6O6 — CID 126641396

IUPACtert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)c1
InChIInChI=1S/C34H33ClF2N6O6/c1-34(2,3)49-33(48)39-15-27(44)18-11-12-23(35)22(13-18)20-8-6-9-24(29(20)37)40-32(47)26-14-19(36)16-42(26)28(45)17-43-25-10-5-4-7-21(25)30(41-43)31(38)46/h4-13,19,26H,14-17H2,1-3H3,(H2,38,46)(H,39,48)(H,40,47)/t19-,26+/m1/s1
InChIKeySLIVWYOGTDEIBR-BCHFMIIMSA-N
MW695.12 g/mol
LogP4.88
Rot. Bonds9

About tert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate (PubChem CID 126641396) has the molecular formula C34H33ClF2N6O6 and a molecular weight of 695.12 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate
PubChem CID126641396
Molecular FormulaC34H33ClF2N6O6
Molecular Weight695.12 g/mol
Exact Mass694.21
IUPAC Nametert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)c1
InChIInChI=1S/C34H33ClF2N6O6/c1-34(2,3)49-33(48)39-15-27(44)18-11-12-23(35)22(13-18)20-8-6-9-24(29(20)37)40-32(47)26-14-19(36)16-42(26)28(45)17-43-25-10-5-4-7-21(25)30(41-43)31(38)46/h4-13,19,26H,14-17H2,1-3H3,(H2,38,46)(H,39,48)(H,40,47)/t19-,26+/m1/s1
InChIKeySLIVWYOGTDEIBR-BCHFMIIMSA-N
XLogP4.88
TPSA165.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.12
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate (CID 126641396) is tert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4ccccc43)c2F)c1.
What is the InChIKey of tert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate?
The InChIKey is SLIVWYOGTDEIBR-BCHFMIIMSA-N. The full InChI is InChI=1S/C34H33ClF2N6O6/c1-34(2,3)49-33(48)39-15-27(44)18-11-12-23(35)22(13-18)20-8-6-9-24(29(20)37)40-32(47)26-14-19(36)16-42(26)28(45)17-43-25-10-5-4-7-21(25)30(41-43)31(38)46/h4-13,19,26H,14-17H2,1-3H3,(H2,38,46)(H,39,48)(H,40,47)/t19-,26+/m1/s1.
What are the key properties of tert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate has a molecular weight of 695.12 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[3-[[(2S,4R)-1-[2-(3-carbamoylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-4-chlorophenyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 126641396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).