(2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one

C21H36N4O4 — CID 67660566

IUPAC(2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one
SMILESCC1(C)OCO[C@H]1CC(O)C(C(=O)[C@@H](N)Cc1cnc[nH]1)C(N)C1CCCCC1
InChIInChI=1S/C21H36N4O4/c1-21(2)17(28-12-29-21)9-16(26)18(19(23)13-6-4-3-5-7-13)20(27)15(22)8-14-10-24-11-25-14/h10-11,13,15-19,26H,3-9,12,22-23H2,1-2H3,(H,24,25)/t15-,16?,17-,18?,19?/m0/s1
InChIKeySHQNEXUNWAHWOK-HZFGZHHUSA-N
MW408.54 g/mol
LogP1.27
Rot. Bonds9

About (2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one

(2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one (PubChem CID 67660566) has the molecular formula C21H36N4O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is (2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one.

Molecular Properties

Compound Name(2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one
PubChem CID67660566
Molecular FormulaC21H36N4O4
Molecular Weight408.54 g/mol
Exact Mass408.27
IUPAC Name(2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one
SMILESCC1(C)OCO[C@H]1CC(O)C(C(=O)[C@@H](N)Cc1cnc[nH]1)C(N)C1CCCCC1
InChIInChI=1S/C21H36N4O4/c1-21(2)17(28-12-29-21)9-16(26)18(19(23)13-6-4-3-5-7-13)20(27)15(22)8-14-10-24-11-25-14/h10-11,13,15-19,26H,3-9,12,22-23H2,1-2H3,(H,24,25)/t15-,16?,17-,18?,19?/m0/s1
InChIKeySHQNEXUNWAHWOK-HZFGZHHUSA-N
XLogP1.27
TPSA136.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one with MolForge

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Related Compounds

(2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one
CID 70395803
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CID 54482293
(2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one
CID 135230876
(2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide
CID 70049526
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(tetramethyl-λ5-phosphanyl)propan-1-one
CID 173268620
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 155230784
(2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61277437
oxolan-2-ylmethyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104894879
oxiran-2-ylmethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57325304
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one?
The IUPAC name of (2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one (CID 67660566) is (2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one.
What is the SMILES notation for (2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one?
The canonical SMILES for (2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one is CC1(C)OCO[C@H]1CC(O)C(C(=O)[C@@H](N)Cc1cnc[nH]1)C(N)C1CCCCC1.
What is the InChIKey of (2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one?
The InChIKey is SHQNEXUNWAHWOK-HZFGZHHUSA-N. The full InChI is InChI=1S/C21H36N4O4/c1-21(2)17(28-12-29-21)9-16(26)18(19(23)13-6-4-3-5-7-13)20(27)15(22)8-14-10-24-11-25-14/h10-11,13,15-19,26H,3-9,12,22-23H2,1-2H3,(H,24,25)/t15-,16?,17-,18?,19?/m0/s1.
What are the key properties of (2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one?
(2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one has a molecular weight of 408.54 g/mol, XLogP of 1.27, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[amino(cyclohexyl)methyl]-6-[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(1H-imidazol-5-yl)hexan-3-one is sourced from PubChem (CID 67660566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).