1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride

C37H51ClN4O5 — CID 69121782

IUPAC1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCCC(CC)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCC(O)CNC[C@@H](C)OCc1ccccc1.Cl
InChIInChI=1S/C37H50N4O5.ClH/c1-4-29(5-2)37(45)41-19-11-16-34(41)36(44)40-33(21-28-17-18-30-14-9-10-15-31(30)20-28)35(43)39-24-32(42)23-38-22-26(3)46-25-27-12-7-6-8-13-27;/h6-10,12-15,17-18,20,26,29,32-34,38,42H,4-5,11,16,19,21-25H2,1-3H3,(H,39,43)(H,40,44);1H/t26-,32?,33-,34?;/m1./s1
InChIKeyIKKUHLBIGQYIQS-AWKBXFEVSA-N
MW667.29 g/mol
LogP4.39
Rot. Bonds17

About 1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride

1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 69121782) has the molecular formula C37H51ClN4O5 and a molecular weight of 667.29 g/mol. Its IUPAC name is 1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID69121782
Molecular FormulaC37H51ClN4O5
Molecular Weight667.29 g/mol
Exact Mass666.35
IUPAC Name1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCCC(CC)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCC(O)CNC[C@@H](C)OCc1ccccc1.Cl
InChIInChI=1S/C37H50N4O5.ClH/c1-4-29(5-2)37(45)41-19-11-16-34(41)36(44)40-33(21-28-17-18-30-14-9-10-15-31(30)20-28)35(43)39-24-32(42)23-38-22-26(3)46-25-27-12-7-6-8-13-27;/h6-10,12-15,17-18,20,26,29,32-34,38,42H,4-5,11,16,19,21-25H2,1-3H3,(H,39,43)(H,40,44);1H/t26-,32?,33-,34?;/m1./s1
InChIKeyIKKUHLBIGQYIQS-AWKBXFEVSA-N
XLogP4.39
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.29
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

1-(2-ethylbutanoyl)-N-[3-naphthalen-2-yl-1-oxo-1-[3-(2-phenylethylamino)propylamino]propan-2-yl]pyrrolidine-2-carboxamide
CID 21021320
1-(2,2-dimethylpropanoyl)-N-[(2R)-1-[[(2S)-2-hydroxy-3-(2-methylpropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 69121405
(2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 21021179
(2S)-N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 11627313
1-(2,2-dimethylpropanoyl)-N-[1-[[3-(2-ethylbutylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 21021272
N-[1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-propylpentanoyl)pyrrolidine-2-carboxamide
CID 21021420
N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-[4-methyl-2-(2-methylpropyl)pentanoyl]pyrrolidine-2-carboxamide
CID 58590677
(2S)-1-(2-ethylbutanoyl)-N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 21021247
1-(2,2-dimethylpentanoyl)-N-[1-[[2-hydroxy-3-(2-hydroxypropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 21021252
N-[(2R)-1-[[2-hydroxy-3-(2-methylpropylamino)propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-methoxy-2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 58590656
N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide
CID 58590558
(2S)-N-[(2R)-1-[[3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 21021243

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 69121782) is 1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride is CCC(CC)C(=O)N1CCCC1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCC(O)CNC[C@@H](C)OCc1ccccc1.Cl.
What is the InChIKey of 1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is IKKUHLBIGQYIQS-AWKBXFEVSA-N. The full InChI is InChI=1S/C37H50N4O5.ClH/c1-4-29(5-2)37(45)41-19-11-16-34(41)36(44)40-33(21-28-17-18-30-14-9-10-15-31(30)20-28)35(43)39-24-32(42)23-38-22-26(3)46-25-27-12-7-6-8-13-27;/h6-10,12-15,17-18,20,26,29,32-34,38,42H,4-5,11,16,19,21-25H2,1-3H3,(H,39,43)(H,40,44);1H/t26-,32?,33-,34?;/m1./s1.
What are the key properties of 1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride?
1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 667.29 g/mol, XLogP of 4.39, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutanoyl)-N-[(2R)-1-[[2-hydroxy-3-[[(2R)-2-phenylmethoxypropyl]amino]propyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 69121782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).