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

C36H40FN5O6 — CID 164761299

IUPACbenzyl N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1NC=O)C(=O)Nc1ccccc12)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H40FN5O6/c1-23(2)17-30(33(45)42-21-36(19-31(42)38-22-43)27-11-7-8-12-28(27)39-34(36)46)41(3)32(44)29(18-24-13-15-26(37)16-14-24)40-35(47)48-20-25-9-5-4-6-10-25/h4-16,22-23,29-31H,17-21H2,1-3H3,(H,38,43)(H,39,46)(H,40,47)/t29-,30-,31-,36-/m0/s1
InChIKeySCISUPNGPLFONE-MSMWPWNWSA-N
MW657.74 g/mol
LogP3.73
Rot. Bonds12

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

benzyl N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 164761299) has the molecular formula C36H40FN5O6 and a molecular weight of 657.74 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID164761299
Molecular FormulaC36H40FN5O6
Molecular Weight657.74 g/mol
Exact Mass657.30
IUPAC Namebenzyl N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1NC=O)C(=O)Nc1ccccc12)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H40FN5O6/c1-23(2)17-30(33(45)42-21-36(19-31(42)38-22-43)27-11-7-8-12-28(27)39-34(36)46)41(3)32(44)29(18-24-13-15-26(37)16-14-24)40-35(47)48-20-25-9-5-4-6-10-25/h4-16,22-23,29-31H,17-21H2,1-3H3,(H,38,43)(H,39,46)(H,40,47)/t29-,30-,31-,36-/m0/s1
InChIKeySCISUPNGPLFONE-MSMWPWNWSA-N
XLogP3.73
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.74
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate (CID 164761299) is benzyl N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate is CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1NC=O)C(=O)Nc1ccccc12)N(C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is SCISUPNGPLFONE-MSMWPWNWSA-N. The full InChI is InChI=1S/C36H40FN5O6/c1-23(2)17-30(33(45)42-21-36(19-31(42)38-22-43)27-11-7-8-12-28(27)39-34(36)46)41(3)32(44)29(18-24-13-15-26(37)16-14-24)40-35(47)48-20-25-9-5-4-6-10-25/h4-16,22-23,29-31H,17-21H2,1-3H3,(H,38,43)(H,39,46)(H,40,47)/t29-,30-,31-,36-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 657.74 g/mol, XLogP of 3.73, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-(4-fluorophenyl)-1-[[(2S)-1-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 164761299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).