(2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide

C21H38N4O3 — CID 70049526

IUPAC(2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C1CCCCC1
InChIInChI=1S/C21H38N4O3/c1-13(2)9-18(26)20(27)19(14(3)15-7-5-4-6-8-15)25-21(28)17(22)10-16-11-23-12-24-16/h11-15,17-20,26-27H,4-10,22H2,1-3H3,(H,23,24)(H,25,28)/t14?,17-,18-,19-,20-/m0/s1
InChIKeyXYLFBUFUJHBHGC-VESRXNCESA-N
MW394.56 g/mol
LogP1.75
Rot. Bonds10

About (2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide

(2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 70049526) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID70049526
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Name(2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C1CCCCC1
InChIInChI=1S/C21H38N4O3/c1-13(2)9-18(26)20(27)19(14(3)15-7-5-4-6-8-15)25-21(28)17(22)10-16-11-23-12-24-16/h11-15,17-20,26-27H,4-10,22H2,1-3H3,(H,23,24)(H,25,28)/t14?,17-,18-,19-,20-/m0/s1
InChIKeyXYLFBUFUJHBHGC-VESRXNCESA-N
XLogP1.75
TPSA124.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(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,4S,5S)-2-amino-4-[amino(cyclohexyl)methyl]-5-hydroxy-1-(1H-imidazol-5-yl)-8-methylnonan-3-one
CID 70395803
methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride
CID 70376317
tert-butyl N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 10096699
[3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
CID 90759191
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145455737
2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18221411
(2S)-2-amino-N-[(4S,5S,7S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]-3-(1H-imidazol-5-yl)propanamide
CID 54535058
(2S)-2-amino-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-4-phenylbutan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 54421383
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18499222
3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride
CID 70376306
(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide (CID 70049526) is (2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide is CC(C)C[C@H](O)[C@H](O)[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C1CCCCC1.
What is the InChIKey of (2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is XYLFBUFUJHBHGC-VESRXNCESA-N. The full InChI is InChI=1S/C21H38N4O3/c1-13(2)9-18(26)20(27)19(14(3)15-7-5-4-6-8-15)25-21(28)17(22)10-16-11-23-12-24-16/h11-15,17-20,26-27H,4-10,22H2,1-3H3,(H,23,24)(H,25,28)/t14?,17-,18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 394.56 g/mol, XLogP of 1.75, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S,4R,5S)-2-cyclohexyl-4,5-dihydroxy-7-methyloctan-3-yl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 70049526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).