(2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide

C17H24N6O2 — CID 91790845

IUPAC(2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1n[nH]c2c1CCCCC2
InChIInChI=1S/C17H24N6O2/c1-11(24)21-15(7-12-8-18-10-20-12)17(25)19-9-16-13-5-3-2-4-6-14(13)22-23-16/h8,10,15H,2-7,9H2,1H3,(H,18,20)(H,19,25)(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyLQSNBVPIXFVNHO-HNNXBMFYSA-N
MW344.42 g/mol
LogP0.77
Rot. Bonds6

About (2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide

(2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide (PubChem CID 91790845) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide
PubChem CID91790845
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name(2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1n[nH]c2c1CCCCC2
InChIInChI=1S/C17H24N6O2/c1-11(24)21-15(7-12-8-18-10-20-12)17(25)19-9-16-13-5-3-2-4-6-14(13)22-23-16/h8,10,15H,2-7,9H2,1H3,(H,18,20)(H,19,25)(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeyLQSNBVPIXFVNHO-HNNXBMFYSA-N
XLogP0.77
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 23278346
(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101442129
(2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanamide
CID 91796014
(2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 118785895
2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 71403967
2-acetamido-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 54153226
1-acetyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)azetidine-3-carboxamide
CID 138036020
(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101486858
(2S)-2-[2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 101464053
4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one
CID 152954292
2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanethioic S-acid
CID 154500838
(2S)-2-acetamido-N,N-dibutyl-3-(1H-imidazol-5-yl)propanamide
CID 154864877

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide (CID 91790845) is (2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCc1n[nH]c2c1CCCCC2.
What is the InChIKey of (2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is LQSNBVPIXFVNHO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-11(24)21-15(7-12-8-18-10-20-12)17(25)19-9-16-13-5-3-2-4-6-14(13)22-23-16/h8,10,15H,2-7,9H2,1H3,(H,18,20)(H,19,25)(H,21,24)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 344.42 g/mol, XLogP of 0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 91790845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).