N-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide

C31H37FN4O5 — CID 165037501

IUPACN-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)C[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1NC=O)C(=O)Nc1ccccc12
InChIInChI=1S/C31H37FN4O5/c1-19(38)34-25(13-20-9-11-22(32)12-10-20)26(39)14-21(15-30(2,3)4)28(40)36-17-31(16-27(36)33-18-37)23-7-5-6-8-24(23)35-29(31)41/h5-12,18,21,25,27H,13-17H2,1-4H3,(H,33,37)(H,34,38)(H,35,41)/t21-,25-,27-,31-/m0/s1
InChIKeyXDOKRDQMMQNPKC-FYPZIPMBSA-N
MW564.66 g/mol
LogP3.08
Rot. Bonds10

About N-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide

N-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide (PubChem CID 165037501) has the molecular formula C31H37FN4O5 and a molecular weight of 564.66 g/mol. Its IUPAC name is N-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide
PubChem CID165037501
Molecular FormulaC31H37FN4O5
Molecular Weight564.66 g/mol
Exact Mass564.27
IUPAC NameN-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)C[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1NC=O)C(=O)Nc1ccccc12
InChIInChI=1S/C31H37FN4O5/c1-19(38)34-25(13-20-9-11-22(32)12-10-20)26(39)14-21(15-30(2,3)4)28(40)36-17-31(16-27(36)33-18-37)23-7-5-6-8-24(23)35-29(31)41/h5-12,18,21,25,27H,13-17H2,1-4H3,(H,33,37)(H,34,38)(H,35,41)/t21-,25-,27-,31-/m0/s1
InChIKeyXDOKRDQMMQNPKC-FYPZIPMBSA-N
XLogP3.08
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide?
The IUPAC name of N-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide (CID 165037501) is N-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide?
The canonical SMILES for N-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)C[C@@H](CC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1NC=O)C(=O)Nc1ccccc12.
What is the InChIKey of N-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide?
The InChIKey is XDOKRDQMMQNPKC-FYPZIPMBSA-N. The full InChI is InChI=1S/C31H37FN4O5/c1-19(38)34-25(13-20-9-11-22(32)12-10-20)26(39)14-21(15-30(2,3)4)28(40)36-17-31(16-27(36)33-18-37)23-7-5-6-8-24(23)35-29(31)41/h5-12,18,21,25,27H,13-17H2,1-4H3,(H,33,37)(H,34,38)(H,35,41)/t21-,25-,27-,31-/m0/s1.
What are the key properties of N-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide?
N-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide has a molecular weight of 564.66 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-1-(4-fluorophenyl)-5-[(2'S,3R)-2'-formamido-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-7,7-dimethyl-3-oxooctan-2-yl]acetamide is sourced from PubChem (CID 165037501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).