tert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate

C28H34FN5O5 — CID 168931921

IUPACtert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H](CC1CC1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(F)cc12)C1CC1
InChIInChI=1S/C28H34FN5O5/c1-27(2,3)39-26(38)33-22(16-6-7-16)23(35)31-21(10-15-4-5-15)24(36)34-14-28(12-18(34)13-30)19-11-17(29)8-9-20(19)32-25(28)37/h8-9,11,15-16,18,21-22H,4-7,10,12,14H2,1-3H3,(H,31,35)(H,32,37)(H,33,38)/t18-,21-,22-,28-/m0/s1
InChIKeyANBCDWXJGZOAIF-ZYAAQSTJSA-N
MW539.61 g/mol
LogP2.73
Rot. Bonds7

About tert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate (PubChem CID 168931921) has the molecular formula C28H34FN5O5 and a molecular weight of 539.61 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate
PubChem CID168931921
Molecular FormulaC28H34FN5O5
Molecular Weight539.61 g/mol
Exact Mass539.25
IUPAC Nametert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H](CC1CC1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(F)cc12)C1CC1
InChIInChI=1S/C28H34FN5O5/c1-27(2,3)39-26(38)33-22(16-6-7-16)23(35)31-21(10-15-4-5-15)24(36)34-14-28(12-18(34)13-30)19-11-17(29)8-9-20(19)32-25(28)37/h8-9,11,15-16,18,21-22H,4-7,10,12,14H2,1-3H3,(H,31,35)(H,32,37)(H,33,38)/t18-,21-,22-,28-/m0/s1
InChIKeyANBCDWXJGZOAIF-ZYAAQSTJSA-N
XLogP2.73
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate (CID 168931921) is tert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H](CC1CC1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccc(F)cc12)C1CC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate?
The InChIKey is ANBCDWXJGZOAIF-ZYAAQSTJSA-N. The full InChI is InChI=1S/C28H34FN5O5/c1-27(2,3)39-26(38)33-22(16-6-7-16)23(35)31-21(10-15-4-5-15)24(36)34-14-28(12-18(34)13-30)19-11-17(29)8-9-20(19)32-25(28)37/h8-9,11,15-16,18,21-22H,4-7,10,12,14H2,1-3H3,(H,31,35)(H,32,37)(H,33,38)/t18-,21-,22-,28-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate has a molecular weight of 539.61 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[[(2S)-1-[(2'S,3R)-2'-cyano-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-1-cyclopropyl-2-oxoethyl]carbamate is sourced from PubChem (CID 168931921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).