(2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid

C23H37N3O6 — CID 130221725

IUPAC(2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
SMILESCC1CCC(n2ccnc2C[C@H](CCCNC(=O)OC(C)OC(=O)C(C)C)C(=O)O)CC1
InChIInChI=1S/C23H37N3O6/c1-15(2)22(29)31-17(4)32-23(30)25-11-5-6-18(21(27)28)14-20-24-12-13-26(20)19-9-7-16(3)8-10-19/h12-13,15-19H,5-11,14H2,1-4H3,(H,25,30)(H,27,28)/t16?,17?,18-,19?/m0/s1
InChIKeyPCHVARPQPGSSRI-VVXOGMOBSA-N
MW451.56 g/mol
LogP3.93
Rot. Bonds11

About (2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid

(2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid (PubChem CID 130221725) has the molecular formula C23H37N3O6 and a molecular weight of 451.56 g/mol. Its IUPAC name is (2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
PubChem CID130221725
Molecular FormulaC23H37N3O6
Molecular Weight451.56 g/mol
Exact Mass451.27
IUPAC Name(2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
SMILESCC1CCC(n2ccnc2C[C@H](CCCNC(=O)OC(C)OC(=O)C(C)C)C(=O)O)CC1
InChIInChI=1S/C23H37N3O6/c1-15(2)22(29)31-17(4)32-23(30)25-11-5-6-18(21(27)28)14-20-24-12-13-26(20)19-9-7-16(3)8-10-19/h12-13,15-19H,5-11,14H2,1-4H3,(H,25,30)(H,27,28)/t16?,17?,18-,19?/m0/s1
InChIKeyPCHVARPQPGSSRI-VVXOGMOBSA-N
XLogP3.93
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid (CID 130221725) is (2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid is CC1CCC(n2ccnc2C[C@H](CCCNC(=O)OC(C)OC(=O)C(C)C)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid?
The InChIKey is PCHVARPQPGSSRI-VVXOGMOBSA-N. The full InChI is InChI=1S/C23H37N3O6/c1-15(2)22(29)31-17(4)32-23(30)25-11-5-6-18(21(27)28)14-20-24-12-13-26(20)19-9-7-16(3)8-10-19/h12-13,15-19H,5-11,14H2,1-4H3,(H,25,30)(H,27,28)/t16?,17?,18-,19?/m0/s1.
What are the key properties of (2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid?
(2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid has a molecular weight of 451.56 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-methylcyclohexyl)imidazol-2-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 130221725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).