(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide

C26H29N7O3 — CID 18607227

IUPAC(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide
SMILES[N-]=[N+]=NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCCCC1)Cc1cccc2ccccc12
InChIInChI=1S/C26H29N7O3/c27-32-31-26(36)23(15-21-16-28-17-29-21)30-25(35)20(14-24(34)33-11-4-1-5-12-33)13-19-9-6-8-18-7-2-3-10-22(18)19/h2-3,6-10,16-17,20,23H,1,4-5,11-15H2,(H,28,29)(H,30,35)/t20?,23-/m0/s1
InChIKeyMGQKHEDWKAVKQV-AKRCKQFNSA-N
MW487.56 g/mol
LogP3.69
Rot. Bonds9

About (2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide

(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide (PubChem CID 18607227) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide
PubChem CID18607227
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide
SMILES[N-]=[N+]=NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCCCC1)Cc1cccc2ccccc12
InChIInChI=1S/C26H29N7O3/c27-32-31-26(36)23(15-21-16-28-17-29-21)30-25(35)20(14-24(34)33-11-4-1-5-12-33)13-19-9-6-8-18-7-2-3-10-22(18)19/h2-3,6-10,16-17,20,23H,1,4-5,11-15H2,(H,28,29)(H,30,35)/t20?,23-/m0/s1
InChIKeyMGQKHEDWKAVKQV-AKRCKQFNSA-N
XLogP3.69
TPSA143.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoic acid;hydrate
CID 70362710
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(4-aminopiperidin-1-yl)-2-(naphthalen-1-ylmethyl)-4-oxobutanamide
CID 70043239
methyl (3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl]amino]-5-methylhexanoate
CID 15924139
propan-2-yl (2S,3S)-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]propanoyl]amino]butanoate
CID 102059571
N-[3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 19593532
propan-2-yl (5S)-3-[amino(cyclohexyl)methyl]-2-hydroxy-6-(1H-imidazol-5-yl)-5-[[4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-4-oxohexanoate
CID 70362705
N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 19593545
(2R)-4-[4-(aminomethyl)piperidin-1-yl]-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide
CID 15714087
N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 54018973
(2S)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-benzyl-4-morpholin-4-yl-4-oxobutanamide
CID 67847838
N-[1-(2-ethylsulfanylethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 67599958
3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]propanoyl]amino]-6-methylheptanamide
CID 70460235

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide?
The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide (CID 18607227) is (2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide.
What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide?
The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide is [N-]=[N+]=NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(CC(=O)N1CCCCC1)Cc1cccc2ccccc12.
What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide?
The InChIKey is MGQKHEDWKAVKQV-AKRCKQFNSA-N. The full InChI is InChI=1S/C26H29N7O3/c27-32-31-26(36)23(15-21-16-28-17-29-21)30-25(35)20(14-24(34)33-11-4-1-5-12-33)13-19-9-6-8-18-7-2-3-10-22(18)19/h2-3,6-10,16-17,20,23H,1,4-5,11-15H2,(H,28,29)(H,30,35)/t20?,23-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide?
(2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide has a molecular weight of 487.56 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-5-yl)-2-[[2-(naphthalen-1-ylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]amino]propanoyl azide is sourced from PubChem (CID 18607227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).