benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

C36H38FN5O5 — CID 164885434

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H38FN5O5/c1-23(2)17-31(33(44)42-22-36(19-27(42)20-38)28-11-7-8-12-29(28)39-34(36)45)41(3)32(43)30(18-24-13-15-26(37)16-14-24)40-35(46)47-21-25-9-5-4-6-10-25/h4-16,23,27,30-31H,17-19,21-22H2,1-3H3,(H,39,45)(H,40,46)/t27-,30-,31-,36-/m0/s1
InChIKeyXWFYHGHFDOLNQL-ULWZAZHWSA-N
MW639.73 g/mol
LogP4.55
Rot. Bonds10

About benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 164885434) has the molecular formula C36H38FN5O5 and a molecular weight of 639.73 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID164885434
Molecular FormulaC36H38FN5O5
Molecular Weight639.73 g/mol
Exact Mass639.29
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H38FN5O5/c1-23(2)17-31(33(44)42-22-36(19-27(42)20-38)28-11-7-8-12-29(28)39-34(36)45)41(3)32(43)30(18-24-13-15-26(37)16-14-24)40-35(46)47-21-25-9-5-4-6-10-25/h4-16,23,27,30-31H,17-19,21-22H2,1-3H3,(H,39,45)(H,40,46)/t27-,30-,31-,36-/m0/s1
InChIKeyXWFYHGHFDOLNQL-ULWZAZHWSA-N
XLogP4.55
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.73
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (CID 164885434) is benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is XWFYHGHFDOLNQL-ULWZAZHWSA-N. The full InChI is InChI=1S/C36H38FN5O5/c1-23(2)17-31(33(44)42-22-36(19-27(42)20-38)28-11-7-8-12-29(28)39-34(36)45)41(3)32(43)30(18-24-13-15-26(37)16-14-24)40-35(46)47-21-25-9-5-4-6-10-25/h4-16,23,27,30-31H,17-19,21-22H2,1-3H3,(H,39,45)(H,40,46)/t27-,30-,31-,36-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 639.73 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 164885434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).