(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

C19H34N4O2 — CID 54535058

IUPAC(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
SMILESC=C[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C
InChIInChI=1S/C19H34N4O2/c1-6-14(13(4)5)8-18(24)17(7-12(2)3)23-19(25)16(20)9-15-10-21-11-22-15/h6,10-14,16-18,24H,1,7-9,20H2,2-5H3,(H,21,22)(H,23,25)/t14-,16-,17-,18-/m0/s1
InChIKeyYZEVFRWLYHTHGX-DKIMLUQUSA-N
MW350.51 g/mol
LogP2.02
Rot. Bonds11

About (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

(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 (PubChem CID 54535058) has the molecular formula C19H34N4O2 and a molecular weight of 350.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54535058
Molecular FormulaC19H34N4O2
Molecular Weight350.51 g/mol
Exact Mass350.27
IUPAC Name(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
SMILESC=C[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C
InChIInChI=1S/C19H34N4O2/c1-6-14(13(4)5)8-18(24)17(7-12(2)3)23-19(25)16(20)9-15-10-21-11-22-15/h6,10-14,16-18,24H,1,7-9,20H2,2-5H3,(H,21,22)(H,23,25)/t14-,16-,17-,18-/m0/s1
InChIKeyYZEVFRWLYHTHGX-DKIMLUQUSA-N
XLogP2.02
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methylhexanoate;dihydrochloride
CID 70376317
3-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-hydroxy-5-methyl-N-(3-methylbutanoyl)hexanamide;dihydrochloride
CID 70376306
2-benzyl-N'-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-5-propan-2-ylhept-6-en-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]propanediamide
CID 22847788
(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
(2R,4S,5S)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
CID 50897104
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18500424
[(2S)-4-(9H-fluoren-9-yl)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-propan-2-ylnon-8-en-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxobutan-2-yl] carbamate
CID 67876605
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18500421
(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,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 145456031
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18497009

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C.
What is the InChIKey of (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?
The InChIKey is YZEVFRWLYHTHGX-DKIMLUQUSA-N. The full InChI is InChI=1S/C19H34N4O2/c1-6-14(13(4)5)8-18(24)17(7-12(2)3)23-19(25)16(20)9-15-10-21-11-22-15/h6,10-14,16-18,24H,1,7-9,20H2,2-5H3,(H,21,22)(H,23,25)/t14-,16-,17-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.51 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54535058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).