2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid

C21H38N4O3 — CID 122026870

IUPAC2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCCN(CC3CCCCC3)CC2)C1
InChIInChI=1S/C21H38N4O3/c1-2-24(16-20(26)27)19-13-18(14-19)22-21(28)25-10-6-9-23(11-12-25)15-17-7-4-3-5-8-17/h17-19H,2-16H2,1H3,(H,22,28)(H,26,27)
InChIKeyIOLGPGFTEJLRNB-UHFFFAOYSA-N
MW394.56 g/mol
LogP2.22
Rot. Bonds7

About 2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122026870) has the molecular formula C21H38N4O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122026870
Molecular FormulaC21H38N4O3
Molecular Weight394.56 g/mol
Exact Mass394.29
IUPAC Name2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCCN(CC3CCCCC3)CC2)C1
InChIInChI=1S/C21H38N4O3/c1-2-24(16-20(26)27)19-13-18(14-19)22-21(28)25-10-6-9-23(11-12-25)15-17-7-4-3-5-8-17/h17-19H,2-16H2,1H3,(H,22,28)(H,26,27)
InChIKeyIOLGPGFTEJLRNB-UHFFFAOYSA-N
XLogP2.22
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026148
2-[[3-[(4-cyclobutylpiperazine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025483
2-[ethyl-[3-[(3-propylpiperidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026226
2-[[3-[[4-(2-ethoxyethyl)piperazine-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025527
2-[ethyl-[3-[[4-(3-pyrrolidin-1-ylpropyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026129
2-[[3-[(4-cyclopentyloxypiperidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122026751
2-[ethyl-[3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026546
2-[ethyl-[3-[[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025408
2-[ethyl-[3-[[4-(2-propan-2-yloxyethyl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026344
2-[ethyl-[3-[[3-(triazol-1-ylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026126
2-[ethyl-[3-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025951
2-[[3-[(3-cyclopropylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025748

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid (CID 122026870) is 2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCCN(CC3CCCCC3)CC2)C1.
What is the InChIKey of 2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is IOLGPGFTEJLRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O3/c1-2-24(16-20(26)27)19-13-18(14-19)22-21(28)25-10-6-9-23(11-12-25)15-17-7-4-3-5-8-17/h17-19H,2-16H2,1H3,(H,22,28)(H,26,27).
What are the key properties of 2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 394.56 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122026870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).