[[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate

C23H32N4O5 — CID 174472757

IUPAC[[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](C(=O)NOC(=O)CCCCCc1cnc[nH]1)[C@@H](N)c1ccccc1
InChIInChI=1S/C23H32N4O5/c1-23(2,3)31-22(30)19(20(24)16-10-6-4-7-11-16)21(29)27-32-18(28)13-9-5-8-12-17-14-25-15-26-17/h4,6-7,10-11,14-15,19-20H,5,8-9,12-13,24H2,1-3H3,(H,25,26)(H,27,29)/t19-,20-/m0/s1
InChIKeyTVHQOZWXFXOFHP-PMACEKPBSA-N
MW444.53 g/mol
LogP2.74
Rot. Bonds10

About [[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate

[[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate (PubChem CID 174472757) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is [[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate.

Molecular Properties

Compound Name[[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate
PubChem CID174472757
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name[[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](C(=O)NOC(=O)CCCCCc1cnc[nH]1)[C@@H](N)c1ccccc1
InChIInChI=1S/C23H32N4O5/c1-23(2,3)31-22(30)19(20(24)16-10-6-4-7-11-16)21(29)27-32-18(28)13-9-5-8-12-17-14-25-15-26-17/h4,6-7,10-11,14-15,19-20H,5,8-9,12-13,24H2,1-3H3,(H,25,26)(H,27,29)/t19-,20-/m0/s1
InChIKeyTVHQOZWXFXOFHP-PMACEKPBSA-N
XLogP2.74
TPSA136.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(1H-imidazol-5-yl)hexanoate
CID 151564733
10-(1H-imidazol-5-yl)decan-2-one
CID 170211337
tert-butyl (2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methoxy-2-oxoethyl)-(3-phenylpropyl)amino]acetyl]amino]propanoate
CID 67421989
tert-butyl N-(6-aminohexanoyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbamate
CID 86738847
tert-butyl 3-(1H-imidazol-5-yl)-2-[[2-[methyl(3-phenylpropyl)amino]acetyl]amino]propanoate
CID 123393242
[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate
CID 121415285
octyl 3-(1H-imidazol-5-yl)propanoate
CID 25133716
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 25150701
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid
CID 175125515
tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate
CID 10588966
2-amino-3-(1H-imidazol-5-yl)-N-(3-phenylpropyl)propanamide
CID 156533932
(2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 21129682

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate?
The IUPAC name of [[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate (CID 174472757) is [[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate.
What is the SMILES notation for [[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate?
The canonical SMILES for [[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate is CC(C)(C)OC(=O)[C@H](C(=O)NOC(=O)CCCCCc1cnc[nH]1)[C@@H](N)c1ccccc1.
What is the InChIKey of [[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate?
The InChIKey is TVHQOZWXFXOFHP-PMACEKPBSA-N. The full InChI is InChI=1S/C23H32N4O5/c1-23(2,3)31-22(30)19(20(24)16-10-6-4-7-11-16)21(29)27-32-18(28)13-9-5-8-12-17-14-25-15-26-17/h4,6-7,10-11,14-15,19-20H,5,8-9,12-13,24H2,1-3H3,(H,25,26)(H,27,29)/t19-,20-/m0/s1.
What are the key properties of [[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate?
[[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate has a molecular weight of 444.53 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate is sourced from PubChem (CID 174472757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).