(4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione

C42H76N4O5 — CID 167700638

IUPAC(4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione
SMILESC.C=C(N)NCCC[C@H](CC(=O)[C@@H](NC(C)C)C(C)O)C(=O)C(C)C.CCCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(C)C)C(=O)C(C)C
InChIInChI=1S/C23H37NO2.C18H35N3O3.CH4/c1-6-7-9-14-20(23(26)17(2)3)16-22(25)21(24-18(4)5)15-19-12-10-8-11-13-19;1-11(2)18(24)15(8-7-9-20-14(6)19)10-16(23)17(13(5)22)21-12(3)4;/h8,10-13,17-18,20-21,24H,6-7,9,14-16H2,1-5H3;11-13,15,17,20-22H,6-10,19H2,1-5H3;1H4/t20-,21+;13?,15-,17+;/m11./s1
InChIKeyYIGRYMVZVGIRIK-JMSPRAKBSA-N
MW717.09 g/mol
LogP6.95
Rot. Bonds26

About (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione

(4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione (PubChem CID 167700638) has the molecular formula C42H76N4O5 and a molecular weight of 717.09 g/mol. Its IUPAC name is (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione.

Molecular Properties

Compound Name(4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione
PubChem CID167700638
Molecular FormulaC42H76N4O5
Molecular Weight717.09 g/mol
Exact Mass716.58
IUPAC Name(4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione
SMILESC.C=C(N)NCCC[C@H](CC(=O)[C@@H](NC(C)C)C(C)O)C(=O)C(C)C.CCCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(C)C)C(=O)C(C)C
InChIInChI=1S/C23H37NO2.C18H35N3O3.CH4/c1-6-7-9-14-20(23(26)17(2)3)16-22(25)21(24-18(4)5)15-19-12-10-8-11-13-19;1-11(2)18(24)15(8-7-9-20-14(6)19)10-16(23)17(13(5)22)21-12(3)4;/h8,10-13,17-18,20-21,24H,6-7,9,14-16H2,1-5H3;11-13,15,17,20-22H,6-10,19H2,1-5H3;1H4/t20-,21+;13?,15-,17+;/m11./s1
InChIKeyYIGRYMVZVGIRIK-JMSPRAKBSA-N
XLogP6.95
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.09
LogP ≤ 56.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione with MolForge

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Related Compounds

(4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-1-(3H-inden-1-yl)-7-methyl-2-(propan-2-ylamino)octane-3,6-dione;(2S,5R)-5-[3-(1-aminoethenylamino)propyl]-7-methyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione;(4R,7S)-8-hydroxy-2-methyl-4-pentyl-7-(propan-2-ylamino)nonane-3,6-dione;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione
CID 167591196
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide
CID 159163316
2-(tert-butylamino)-7,7-dimethyl-5-pentyl-1-phenyloctane-3,6-dione
CID 159253076
butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 146262940
molecular hydrogen;1-phenyl-2-(propan-2-ylamino)pentan-3-one
CID 176556293
N-[2-[[(2S,5R)-9-amino-5-[[(2S,5R)-9-amino-5-[[(2R,3S)-2-hydroxy-4-oxohexan-3-yl]carbamoyl]-3-oxo-1-phenylnonan-2-yl]carbamoyl]-3-oxononan-2-yl]amino]-2-oxoethyl]hexadecanamide
CID 158296870
[4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate
CID 148651782
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
N-(4-methyl-3-oxo-1-phenylpentan-2-yl)-3-phenyl-2-(propan-2-ylamino)propanamide
CID 171756988
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
(2S)-2,5-dimethyl-1-phenyldecan-4-one
CID 58389351
5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid
CID 146157203

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione?
The IUPAC name of (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione (CID 167700638) is (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione.
What is the SMILES notation for (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione?
The canonical SMILES for (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione is C.C=C(N)NCCC[C@H](CC(=O)[C@@H](NC(C)C)C(C)O)C(=O)C(C)C.CCCCC[C@H](CC(=O)[C@H](Cc1ccccc1)NC(C)C)C(=O)C(C)C.
What is the InChIKey of (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione?
The InChIKey is YIGRYMVZVGIRIK-JMSPRAKBSA-N. The full InChI is InChI=1S/C23H37NO2.C18H35N3O3.CH4/c1-6-7-9-14-20(23(26)17(2)3)16-22(25)21(24-18(4)5)15-19-12-10-8-11-13-19;1-11(2)18(24)15(8-7-9-20-14(6)19)10-16(23)17(13(5)22)21-12(3)4;/h8,10-13,17-18,20-21,24H,6-7,9,14-16H2,1-5H3;11-13,15,17,20-22H,6-10,19H2,1-5H3;1H4/t20-,21+;13?,15-,17+;/m11./s1.
What are the key properties of (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione?
(4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione has a molecular weight of 717.09 g/mol, XLogP of 6.95, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione is sourced from PubChem (CID 167700638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).