N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C35H41N5O6 — CID 165112490

IUPACN-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@]4(C[C@H]3C(=O)C(=O)NC3CCCCC3)C(=O)Nc3ccccc34)cc12
InChIInChI=1S/C35H41N5O6/c1-20(2)16-27(38-31(42)26-17-22-24(37-26)14-9-15-29(22)46-3)33(44)40-19-35(23-12-7-8-13-25(23)39-34(35)45)18-28(40)30(41)32(43)36-21-10-5-4-6-11-21/h7-9,12-15,17,20-21,27-28,37H,4-6,10-11,16,18-19H2,1-3H3,(H,36,43)(H,38,42)(H,39,45)/t27-,28-,35-/m0/s1
InChIKeyQJZQLGPFPKPWSC-NCABMWHOSA-N
MW627.74 g/mol
LogP3.83
Rot. Bonds9

About N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 165112490) has the molecular formula C35H41N5O6 and a molecular weight of 627.74 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID165112490
Molecular FormulaC35H41N5O6
Molecular Weight627.74 g/mol
Exact Mass627.31
IUPAC NameN-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@]4(C[C@H]3C(=O)C(=O)NC3CCCCC3)C(=O)Nc3ccccc34)cc12
InChIInChI=1S/C35H41N5O6/c1-20(2)16-27(38-31(42)26-17-22-24(37-26)14-9-15-29(22)46-3)33(44)40-19-35(23-12-7-8-13-25(23)39-34(35)45)18-28(40)30(41)32(43)36-21-10-5-4-6-11-21/h7-9,12-15,17,20-21,27-28,37H,4-6,10-11,16,18-19H2,1-3H3,(H,36,43)(H,38,42)(H,39,45)/t27-,28-,35-/m0/s1
InChIKeyQJZQLGPFPKPWSC-NCABMWHOSA-N
XLogP3.83
TPSA149.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.74
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 165112490) is N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@]4(C[C@H]3C(=O)C(=O)NC3CCCCC3)C(=O)Nc3ccccc34)cc12.
What is the InChIKey of N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is QJZQLGPFPKPWSC-NCABMWHOSA-N. The full InChI is InChI=1S/C35H41N5O6/c1-20(2)16-27(38-31(42)26-17-22-24(37-26)14-9-15-29(22)46-3)33(44)40-19-35(23-12-7-8-13-25(23)39-34(35)45)18-28(40)30(41)32(43)36-21-10-5-4-6-11-21/h7-9,12-15,17,20-21,27-28,37H,4-6,10-11,16,18-19H2,1-3H3,(H,36,43)(H,38,42)(H,39,45)/t27-,28-,35-/m0/s1.
What are the key properties of N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 627.74 g/mol, XLogP of 3.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2'S,3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 165112490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).