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

C35H40FN5O5 — CID 165414258

IUPACN-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(CC1C(=O)C(=O)NC1CCCCC1)C(=O)Nc1ccccc12)N(C)C(=O)c1cc2c(F)cccc2[nH]1
InChIInChI=1S/C35H40FN5O5/c1-20(2)16-28(40(3)32(44)27-17-22-24(36)13-9-15-25(22)38-27)33(45)41-19-35(23-12-7-8-14-26(23)39-34(35)46)18-29(41)30(42)31(43)37-21-10-5-4-6-11-21/h7-9,12-15,17,20-21,28-29,38H,4-6,10-11,16,18-19H2,1-3H3,(H,37,43)(H,39,46)/t28-,29?,35-/m0/s1
InChIKeyPETXYANXLZHYDW-FLBAMOGPSA-N
MW629.73 g/mol
LogP4.30
Rot. Bonds8

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

N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide (PubChem CID 165414258) has the molecular formula C35H40FN5O5 and a molecular weight of 629.73 g/mol. Its IUPAC name is N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide
PubChem CID165414258
Molecular FormulaC35H40FN5O5
Molecular Weight629.73 g/mol
Exact Mass629.30
IUPAC NameN-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide
SMILESCC(C)C[C@@H](C(=O)N1C[C@]2(CC1C(=O)C(=O)NC1CCCCC1)C(=O)Nc1ccccc12)N(C)C(=O)c1cc2c(F)cccc2[nH]1
InChIInChI=1S/C35H40FN5O5/c1-20(2)16-28(40(3)32(44)27-17-22-24(36)13-9-15-25(22)38-27)33(45)41-19-35(23-12-7-8-14-26(23)39-34(35)46)18-29(41)30(42)31(43)37-21-10-5-4-6-11-21/h7-9,12-15,17,20-21,28-29,38H,4-6,10-11,16,18-19H2,1-3H3,(H,37,43)(H,39,46)/t28-,29?,35-/m0/s1
InChIKeyPETXYANXLZHYDW-FLBAMOGPSA-N
XLogP4.30
TPSA131.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.73
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide (CID 165414258) is N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide is CC(C)C[C@@H](C(=O)N1C[C@]2(CC1C(=O)C(=O)NC1CCCCC1)C(=O)Nc1ccccc12)N(C)C(=O)c1cc2c(F)cccc2[nH]1.
What is the InChIKey of N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide?
The InChIKey is PETXYANXLZHYDW-FLBAMOGPSA-N. The full InChI is InChI=1S/C35H40FN5O5/c1-20(2)16-28(40(3)32(44)27-17-22-24(36)13-9-15-25(22)38-27)33(45)41-19-35(23-12-7-8-14-26(23)39-34(35)46)18-29(41)30(42)31(43)37-21-10-5-4-6-11-21/h7-9,12-15,17,20-21,28-29,38H,4-6,10-11,16,18-19H2,1-3H3,(H,37,43)(H,39,46)/t28-,29?,35-/m0/s1.
What are the key properties of N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide?
N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide has a molecular weight of 629.73 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3R)-2'-[2-(cyclohexylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 165414258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).