2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide

C26H40N4O4S2 — CID 142633617

IUPAC2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)NC(CSC1CCCCC1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChIInChI=1S/C26H40N4O4S2/c1-25(2,27)24(32)28-21(17-35-19-9-5-4-6-10-19)23(31)29-15-13-26(14-16-29)18-30(36(3,33)34)22-12-8-7-11-20(22)26/h7-8,11-12,19,21H,4-6,9-10,13-18,27H2,1-3H3,(H,28,32)
InChIKeyWGGHJHNKMUCQNI-UHFFFAOYSA-N
MW536.76 g/mol
LogP2.61
Rot. Bonds7

About 2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide

2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 142633617) has the molecular formula C26H40N4O4S2 and a molecular weight of 536.76 g/mol. Its IUPAC name is 2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID142633617
Molecular FormulaC26H40N4O4S2
Molecular Weight536.76 g/mol
Exact Mass536.25
IUPAC Name2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)NC(CSC1CCCCC1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChIInChI=1S/C26H40N4O4S2/c1-25(2,27)24(32)28-21(17-35-19-9-5-4-6-10-19)23(31)29-15-13-26(14-16-29)18-30(36(3,33)34)22-12-8-7-11-20(22)26/h7-8,11-12,19,21H,4-6,9-10,13-18,27H2,1-3H3,(H,28,32)
InChIKeyWGGHJHNKMUCQNI-UHFFFAOYSA-N
XLogP2.61
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.76
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;methanesulfonic acid
CID 6450830
2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide
CID 10187254
2-amino-N-[1-[1-(benzenesulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 19030533
2-[(2-aminoacetyl)amino]-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenoxypropan-2-yl]propanamide
CID 170343289
N-[1-(4aH-benzo[7]annulen-5-yl)-2-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-oxoethyl]-2-amino-2-methylpropanamide
CID 54491514
[2-methyl-1-[[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]azanium
CID 23529195
2-(hydroxyamino)-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-5-phenylpentan-2-yl]propanamide
CID 6426694
2-amino-N-[1-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 19030482
2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide
CID 164579095
2-amino-N-[(2R)-1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxobut-3-en-2-yl]-2-methylpropanamide;hydrochloride
CID 164579094
tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzoxepin-4-yl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]carbamate
CID 139878594
2-amino-2-methyl-N-(2-phenylmethoxyethyl)propanamide;1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethanone
CID 143433054

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide (CID 142633617) is 2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide is CC(C)(N)C(=O)NC(CSC1CCCCC1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.
What is the InChIKey of 2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is WGGHJHNKMUCQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O4S2/c1-25(2,27)24(32)28-21(17-35-19-9-5-4-6-10-19)23(31)29-15-13-26(14-16-29)18-30(36(3,33)34)22-12-8-7-11-20(22)26/h7-8,11-12,19,21H,4-6,9-10,13-18,27H2,1-3H3,(H,28,32).
What are the key properties of 2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 536.76 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 142633617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).