(2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride

C37H61ClN6O9 — CID 159106601

IUPAC(2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride
SMILESC.CCCC(C)C(O)C(=O)NCC(=O)N[C@H](C(=O)NC)c1ccccc1.CCCC(C)C(O)C(=O)NCC(=O)O.CNC(=O)[C@@H](N)c1ccccc1.Cl
InChIInChI=1S/C18H27N3O4.C9H12N2O.C9H17NO4.CH4.ClH/c1-4-8-12(2)16(23)18(25)20-11-14(22)21-15(17(24)19-3)13-9-6-5-7-10-13;1-11-9(12)8(10)7-5-3-2-4-6-7;1-3-4-6(2)8(13)9(14)10-5-7(11)12;;/h5-7,9-10,12,15-16,23H,4,8,11H2,1-3H3,(H,19,24)(H,20,25)(H,21,22);2-6,8H,10H2,1H3,(H,11,12);6,8,13H,3-5H2,1-2H3,(H,10,14)(H,11,12);1H4;1H/t12?,15-,16?;8-;;;/m00.../s1
InChIKeyZLMCJMQMOBBTIT-RYRUPXDISA-N
MW769.38 g/mol
LogP1.98
Rot. Bonds17

About (2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride

(2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride (PubChem CID 159106601) has the molecular formula C37H61ClN6O9 and a molecular weight of 769.38 g/mol. Its IUPAC name is (2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride
PubChem CID159106601
Molecular FormulaC37H61ClN6O9
Molecular Weight769.38 g/mol
Exact Mass768.42
IUPAC Name(2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride
SMILESC.CCCC(C)C(O)C(=O)NCC(=O)N[C@H](C(=O)NC)c1ccccc1.CCCC(C)C(O)C(=O)NCC(=O)O.CNC(=O)[C@@H](N)c1ccccc1.Cl
InChIInChI=1S/C18H27N3O4.C9H12N2O.C9H17NO4.CH4.ClH/c1-4-8-12(2)16(23)18(25)20-11-14(22)21-15(17(24)19-3)13-9-6-5-7-10-13;1-11-9(12)8(10)7-5-3-2-4-6-7;1-3-4-6(2)8(13)9(14)10-5-7(11)12;;/h5-7,9-10,12,15-16,23H,4,8,11H2,1-3H3,(H,19,24)(H,20,25)(H,21,22);2-6,8H,10H2,1H3,(H,11,12);6,8,13H,3-5H2,1-2H3,(H,10,14)(H,11,12);1H4;1H/t12?,15-,16?;8-;;;/m00.../s1
InChIKeyZLMCJMQMOBBTIT-RYRUPXDISA-N
XLogP1.98
TPSA249.28 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.38
LogP ≤ 51.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride with MolForge

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Related Compounds

3-amino-2-hydroxy-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;hydrochloride
CID 159999863
3-amino-2-hydroxy-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide
CID 59979466
3-amino-2-hydroxy-N-[2-oxo-2-(1-phenylethylamino)ethyl]hexanamide;3-amino-2-oxo-N-[2-oxo-2-(1-phenylethylamino)ethyl]hexanamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-oxo-2-(1-phenylethylamino)ethyl]hexanamide;3-methyl-2-oxo-N-[2-oxo-2-(1-phenylethylamino)ethyl]hexanamide
CID 91486659
N-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-2-hydroxy-3-(methylamino)hexanamide
CID 142110705
(2S)-2-amino-N-methyl-2-phenylacetamide;hydrochloride
CID 68552126
[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid
CID 68554414
3-amino-5-methyl-N-[2-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-oxohexanamide
CID 70315104
(2S)-2-amino-N-pentan-2-yl-2-phenylacetamide
CID 104897097
3-amino-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxyheptanamide
CID 59907004
2-[[2-[(3-amino-2-propylheptanoyl)amino]acetyl]amino]-2-phenylacetic acid
CID 142090596
(2S)-2-amino-N-(2-hydroxypentyl)-2-phenylacetamide
CID 104898437
3-amino-2-oxo-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide
CID 70315122

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride?
The IUPAC name of (2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride (CID 159106601) is (2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride is C.CCCC(C)C(O)C(=O)NCC(=O)N[C@H](C(=O)NC)c1ccccc1.CCCC(C)C(O)C(=O)NCC(=O)O.CNC(=O)[C@@H](N)c1ccccc1.Cl.
What is the InChIKey of (2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride?
The InChIKey is ZLMCJMQMOBBTIT-RYRUPXDISA-N. The full InChI is InChI=1S/C18H27N3O4.C9H12N2O.C9H17NO4.CH4.ClH/c1-4-8-12(2)16(23)18(25)20-11-14(22)21-15(17(24)19-3)13-9-6-5-7-10-13;1-11-9(12)8(10)7-5-3-2-4-6-7;1-3-4-6(2)8(13)9(14)10-5-7(11)12;;/h5-7,9-10,12,15-16,23H,4,8,11H2,1-3H3,(H,19,24)(H,20,25)(H,21,22);2-6,8H,10H2,1H3,(H,11,12);6,8,13H,3-5H2,1-2H3,(H,10,14)(H,11,12);1H4;1H/t12?,15-,16?;8-;;;/m00.../s1.
What are the key properties of (2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride?
(2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride has a molecular weight of 769.38 g/mol, XLogP of 1.98, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride is sourced from PubChem (CID 159106601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).