(2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one

C20H36N4O2 — CID 70395803

IUPAC(2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one
SMILESCC(C)CC[C@H](O)[C@@H](C(=O)[C@@H](N)Cc1cnc[nH]1)C(N)C1CCCCC1
InChIInChI=1S/C20H36N4O2/c1-13(2)8-9-17(25)18(19(22)14-6-4-3-5-7-14)20(26)16(21)10-15-11-23-12-24-15/h11-14,16-19,25H,3-10,21-22H2,1-2H3,(H,23,24)/t16-,17-,18+,19?/m0/s1
InChIKeyLSQWWFLUQCKOQN-HTUJPFKRSA-N
MW364.53 g/mol
LogP2.17
Rot. Bonds10

About (2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one

(2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one (PubChem CID 70395803) has the molecular formula C20H36N4O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is (2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one.

Molecular Properties

Compound Name(2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one
PubChem CID70395803
Molecular FormulaC20H36N4O2
Molecular Weight364.53 g/mol
Exact Mass364.28
IUPAC Name(2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one
SMILESCC(C)CC[C@H](O)[C@@H](C(=O)[C@@H](N)Cc1cnc[nH]1)C(N)C1CCCCC1
InChIInChI=1S/C20H36N4O2/c1-13(2)8-9-17(25)18(19(22)14-6-4-3-5-7-14)20(26)16(21)10-15-11-23-12-24-15/h11-14,16-19,25H,3-10,21-22H2,1-2H3,(H,23,24)/t16-,17-,18+,19?/m0/s1
InChIKeyLSQWWFLUQCKOQN-HTUJPFKRSA-N
XLogP2.17
TPSA118.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide
CID 70049526
(2S)-2-amino-N-[(2S,3R,4S)-4-cyclobutyl-1-cyclohexyl-3,4-dihydroxybutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 54482293
(2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one
CID 135230876
(2S)-2-[1-cyclohexylethyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 101076946
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(tetramethyl-λ5-phosphanyl)propan-1-one
CID 173268620
(2-methylcyclohexyl) (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61277437
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 155230784
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
3-amino-4-(1H-imidazol-5-yl)butan-2-ol
CID 123261764
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one?
The IUPAC name of (2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one (CID 70395803) is (2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one.
What is the SMILES notation for (2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one?
The canonical SMILES for (2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one is CC(C)CC[C@H](O)[C@@H](C(=O)[C@@H](N)Cc1cnc[nH]1)C(N)C1CCCCC1.
What is the InChIKey of (2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one?
The InChIKey is LSQWWFLUQCKOQN-HTUJPFKRSA-N. The full InChI is InChI=1S/C20H36N4O2/c1-13(2)8-9-17(25)18(19(22)14-6-4-3-5-7-14)20(26)16(21)10-15-11-23-12-24-15/h11-14,16-19,25H,3-10,21-22H2,1-2H3,(H,23,24)/t16-,17-,18+,19?/m0/s1.
What are the key properties of (2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one?
(2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one has a molecular weight of 364.53 g/mol, XLogP of 2.17, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one is sourced from PubChem (CID 70395803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).