2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide

C28H38N4O5S — CID 10187254

IUPAC2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide
SMILESCC(C)(N)C(=O)N[C@@H](COCc1ccccc1)CC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChIInChI=1S/C28H38N4O5S/c1-27(2,29)26(34)30-22(19-37-18-21-9-5-4-6-10-21)17-25(33)31-15-13-28(14-16-31)20-32(38(3,35)36)24-12-8-7-11-23(24)28/h4-12,22H,13-20,29H2,1-3H3,(H,30,34)/t22-/m1/s1
InChIKeyKBCQMBSLJKMVNP-JOCHJYFZSA-N
MW542.70 g/mol
LogP2.16
Rot. Bonds9

About 2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide

2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide (PubChem CID 10187254) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is 2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide.

Molecular Properties

Compound Name2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide
PubChem CID10187254
Molecular FormulaC28H38N4O5S
Molecular Weight542.70 g/mol
Exact Mass542.26
IUPAC Name2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide
SMILESCC(C)(N)C(=O)N[C@@H](COCc1ccccc1)CC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChIInChI=1S/C28H38N4O5S/c1-27(2,29)26(34)30-22(19-37-18-21-9-5-4-6-10-21)17-25(33)31-15-13-28(14-16-31)20-32(38(3,35)36)24-12-8-7-11-23(24)28/h4-12,22H,13-20,29H2,1-3H3,(H,30,34)/t22-/m1/s1
InChIKeyKBCQMBSLJKMVNP-JOCHJYFZSA-N
XLogP2.16
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 52.16
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-(2-phenylmethoxyethyl)propanamide;1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethanone
CID 143433054
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-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-amino-N-[1-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 19030482
1'-[(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoyl]spiro[2H-indole-3,4'-piperidine]-1-sulfonyl chloride
CID 143048890
(2S)-2-amino-N-[2-methyl-1-[[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
CID 170408622
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-[3-cyclohexylsulfanyl-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 142633617
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
N-[1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-8-azabicyclo[3.2.1]octane-3-sulfonamide
CID 154201030
2-amino-N-[(2R)-1-[1-(methanesulfonamido)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 22867399

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide?
The IUPAC name of 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) is 2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide.
What is the SMILES notation for 2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide?
The canonical SMILES for 2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide is CC(C)(N)C(=O)N[C@@H](COCc1ccccc1)CC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12.
What is the InChIKey of 2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide?
The InChIKey is KBCQMBSLJKMVNP-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H38N4O5S/c1-27(2,29)26(34)30-22(19-37-18-21-9-5-4-6-10-21)17-25(33)31-15-13-28(14-16-31)20-32(38(3,35)36)24-12-8-7-11-23(24)28/h4-12,22H,13-20,29H2,1-3H3,(H,30,34)/t22-/m1/s1.
What are the key properties of 2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide?
2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide has a molecular weight of 542.70 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-N-[(2R)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-4-oxo-1-phenylmethoxybutan-2-yl]propanamide is sourced from PubChem (CID 10187254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).