3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide

C22H31N3O2 — CID 70382695

IUPAC3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide
SMILESC=C[C@@H](C[C@H](O)[C@@H](Cc1ccccc1)c1ncc(CCC(N)=O)[nH]1)C(C)C
InChIInChI=1S/C22H31N3O2/c1-4-17(15(2)3)13-20(26)19(12-16-8-6-5-7-9-16)22-24-14-18(25-22)10-11-21(23)27/h4-9,14-15,17,19-20,26H,1,10-13H2,2-3H3,(H2,23,27)(H,24,25)/t17-,19+,20-/m0/s1
InChIKeyDHXFULJWEQWFPG-SXLOBPIMSA-N
MW369.51 g/mol
LogP3.36
Rot. Bonds11

About 3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide

3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide (PubChem CID 70382695) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide.

Molecular Properties

Compound Name3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide
PubChem CID70382695
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide
SMILESC=C[C@@H](C[C@H](O)[C@@H](Cc1ccccc1)c1ncc(CCC(N)=O)[nH]1)C(C)C
InChIInChI=1S/C22H31N3O2/c1-4-17(15(2)3)13-20(26)19(12-16-8-6-5-7-9-16)22-24-14-18(25-22)10-11-21(23)27/h4-9,14-15,17,19-20,26H,1,10-13H2,2-3H3,(H2,23,27)(H,24,25)/t17-,19+,20-/m0/s1
InChIKeyDHXFULJWEQWFPG-SXLOBPIMSA-N
XLogP3.36
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5S)-2-amino-1-phenyl-5-propan-2-ylhept-6-en-3-ol
CID 57225946
[(2S)-2-benzyl-3-[[(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]-methylamino]-3-oxopropyl] carbamate
CID 67876485
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
2-[(2S)-2-hydroxy-6-phenylhexan-3-yl]-1H-imidazole-5-carboxamide
CID 70199689
(2S,3S)-3-methyl-1-phenylpent-4-en-2-ol
CID 101389726
tert-butyl (2S,3S,5R)-2-[amino(phenyl)methyl]-3-hydroxy-5-[5-(4-oxobutyl)-1H-imidazol-2-yl]-6-phenylhexanoate
CID 87985098
(2S,3R,4S)-4-benzyl-2-phenylmethoxyhex-5-en-3-ol
CID 121344680
2-benzylbut-3-enoic acid;hydrochloride
CID 67865734
(2S)-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]-2-(dibenzylcarbamoylamino)-3-phenylpropanamide
CID 54131611
3-[2-[(3-methoxyphenyl)methyl]-1H-imidazol-5-yl]propanoic acid
CID 95466644
5-phenylpent-1-en-3-yl 2-bromopropanoate
CID 139257461
carbonic acid;3-phenylpropanamide
CID 174965682

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide?
The IUPAC name of 3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide (CID 70382695) is 3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide.
What is the SMILES notation for 3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide?
The canonical SMILES for 3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide is C=C[C@@H](C[C@H](O)[C@@H](Cc1ccccc1)c1ncc(CCC(N)=O)[nH]1)C(C)C.
What is the InChIKey of 3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide?
The InChIKey is DHXFULJWEQWFPG-SXLOBPIMSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-4-17(15(2)3)13-20(26)19(12-16-8-6-5-7-9-16)22-24-14-18(25-22)10-11-21(23)27/h4-9,14-15,17,19-20,26H,1,10-13H2,2-3H3,(H2,23,27)(H,24,25)/t17-,19+,20-/m0/s1.
What are the key properties of 3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide?
3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide has a molecular weight of 369.51 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,3S,5S)-3-hydroxy-1-phenyl-5-propan-2-ylhept-6-en-2-yl]-1H-imidazol-5-yl]propanamide is sourced from PubChem (CID 70382695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).