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

C28H37ClN4O5S — CID 164579094

IUPAC2-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
SMILESCl.[2H]c1c([2H])c([2H])c(C([2H])([2H])OC[C@H](NC(=O)C(C)(C)N)C(=C=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)c([2H])c1[2H]
InChIInChI=1S/C28H36N4O5S.ClH/c1-27(2,29)26(34)30-23(19-37-18-21-9-5-4-6-10-21)25(17-33)31-15-13-28(14-16-31)20-32(38(3,35)36)24-12-8-7-11-22(24)28;/h4-12,23H,13-16,18-20,29H2,1-3H3,(H,30,34);1H/t23-;/m0./s1/i4D,5D,6D,9D,10D,18D2;
InChIKeyQNVHBXIMTNNKJV-RRMJAUFVSA-N
MW584.19 g/mol
LogP2.38
Rot. Bonds9

About 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

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 (PubChem CID 164579094) has the molecular formula C28H37ClN4O5S and a molecular weight of 584.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID164579094
Molecular FormulaC28H37ClN4O5S
Molecular Weight584.19 g/mol
Exact Mass583.26
IUPAC Name2-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
SMILESCl.[2H]c1c([2H])c([2H])c(C([2H])([2H])OC[C@H](NC(=O)C(C)(C)N)C(=C=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)c([2H])c1[2H]
InChIInChI=1S/C28H36N4O5S.ClH/c1-27(2,29)26(34)30-23(19-37-18-21-9-5-4-6-10-21)25(17-33)31-15-13-28(14-16-31)20-32(38(3,35)36)24-12-8-7-11-22(24)28;/h4-12,23H,13-16,18-20,29H2,1-3H3,(H,30,34);1H/t23-;/m0./s1/i4D,5D,6D,9D,10D,18D2;
InChIKeyQNVHBXIMTNNKJV-RRMJAUFVSA-N
XLogP2.38
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.19
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Ibutamoren
CID 178024
MK 0677
CID 6450830
(2S)-2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
CID 44297605
[35S]ibutamoren
CID 10578170
(2S)-2-[(2-aminoacetyl)amino]-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid
CID 10032658
(2S)-2-amino-3-hydroxy-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;2,2,2-trifluoroacetic acid
CID 10100707
(2S)-3-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
CID 10394703
(2S)-3-[(4-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propan-1-one
CID 10484232
2-[(3-methoxyphenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxypropan-1-one
CID 44297359
2-[(3-fluorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxypropan-1-one
CID 44297424
2-[(2-chlorophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxypropan-1-one
CID 44297451
2-[(3-bromophenyl)methylamino]-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-3-phenylmethoxypropan-1-one
CID 44297463

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.[2H]c1c([2H])c([2H])c(C([2H])([2H])OC[C@H](NC(=O)C(C)(C)N)C(=C=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is QNVHBXIMTNNKJV-RRMJAUFVSA-N. The full InChI is InChI=1S/C28H36N4O5S.ClH/c1-27(2,29)26(34)30-23(19-37-18-21-9-5-4-6-10-21)25(17-33)31-15-13-28(14-16-31)20-32(38(3,35)36)24-12-8-7-11-22(24)28;/h4-12,23H,13-16,18-20,29H2,1-3H3,(H,30,34);1H/t23-;/m0./s1/i4D,5D,6D,9D,10D,18D2;.
What are the key properties of 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?
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 has a molecular weight of 584.19 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164579094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).