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

C36H37N5O6 — CID 165414255

IUPACN-[(2S)-1-[(3R)-2'-[2-(benzylamino)-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(CC3C(=O)C(=O)NCc3ccccc3)C(=O)Nc3ccccc34)cc12
InChIInChI=1S/C36H37N5O6/c1-21(2)16-28(39-32(43)27-17-23-25(38-27)14-9-15-30(23)47-3)34(45)41-20-36(24-12-7-8-13-26(24)40-35(36)46)18-29(41)31(42)33(44)37-19-22-10-5-4-6-11-22/h4-15,17,21,28-29,38H,16,18-20H2,1-3H3,(H,37,44)(H,39,43)(H,40,46)/t28-,29?,36-/m0/s1
InChIKeyJIKCHJBGWRUDLI-WCCRLICXSA-N
MW635.72 g/mol
LogP3.70
Rot. Bonds10

About N-[(2S)-1-[(3R)-2'-[2-(benzylamino)-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-[(3R)-2'-[2-(benzylamino)-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 165414255) has the molecular formula C36H37N5O6 and a molecular weight of 635.72 g/mol. Its IUPAC name is N-[(2S)-1-[(3R)-2'-[2-(benzylamino)-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-[(3R)-2'-[2-(benzylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID165414255
Molecular FormulaC36H37N5O6
Molecular Weight635.72 g/mol
Exact Mass635.27
IUPAC NameN-[(2S)-1-[(3R)-2'-[2-(benzylamino)-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(CC3C(=O)C(=O)NCc3ccccc3)C(=O)Nc3ccccc34)cc12
InChIInChI=1S/C36H37N5O6/c1-21(2)16-28(39-32(43)27-17-23-25(38-27)14-9-15-30(23)47-3)34(45)41-20-36(24-12-7-8-13-26(24)40-35(36)46)18-29(41)31(42)33(44)37-19-22-10-5-4-6-11-22/h4-15,17,21,28-29,38H,16,18-20H2,1-3H3,(H,37,44)(H,39,43)(H,40,46)/t28-,29?,36-/m0/s1
InChIKeyJIKCHJBGWRUDLI-WCCRLICXSA-N
XLogP3.70
TPSA149.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.72
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3R)-2'-[2-(benzylamino)-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-[(3R)-2'-[2-(benzylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 165414255) is N-[(2S)-1-[(3R)-2'-[2-(benzylamino)-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-[(3R)-2'-[2-(benzylamino)-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-[(3R)-2'-[2-(benzylamino)-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(CC3C(=O)C(=O)NCc3ccccc3)C(=O)Nc3ccccc34)cc12.
What is the InChIKey of N-[(2S)-1-[(3R)-2'-[2-(benzylamino)-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 JIKCHJBGWRUDLI-WCCRLICXSA-N. The full InChI is InChI=1S/C36H37N5O6/c1-21(2)16-28(39-32(43)27-17-23-25(38-27)14-9-15-30(23)47-3)34(45)41-20-36(24-12-7-8-13-26(24)40-35(36)46)18-29(41)31(42)33(44)37-19-22-10-5-4-6-11-22/h4-15,17,21,28-29,38H,16,18-20H2,1-3H3,(H,37,44)(H,39,43)(H,40,46)/t28-,29?,36-/m0/s1.
What are the key properties of N-[(2S)-1-[(3R)-2'-[2-(benzylamino)-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-[(3R)-2'-[2-(benzylamino)-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 635.72 g/mol, XLogP of 3.70, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3R)-2'-[2-(benzylamino)-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 165414255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).