2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid

C20H27N5O3 — CID 122027004

IUPAC2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N(C)Cc2cnn(-c3ccccc3)c2)C1
InChIInChI=1S/C20H27N5O3/c1-3-24(14-19(26)27)18-9-16(10-18)22-20(28)23(2)12-15-11-21-25(13-15)17-7-5-4-6-8-17/h4-8,11,13,16,18H,3,9-10,12,14H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyOZNKBVYSJYWWOQ-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.95
Rot. Bonds8

About 2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122027004) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
PubChem CID122027004
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N(C)Cc2cnn(-c3ccccc3)c2)C1
InChIInChI=1S/C20H27N5O3/c1-3-24(14-19(26)27)18-9-16(10-18)22-20(28)23(2)12-15-11-21-25(13-15)17-7-5-4-6-8-17/h4-8,11,13,16,18H,3,9-10,12,14H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyOZNKBVYSJYWWOQ-UHFFFAOYSA-N
XLogP1.95
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-[3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122025383
3-(2,3-dihydro-1-benzofuran-3-yl)-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 71935397
2-[ethyl-[3-[[methyl-[(3-methylfuran-2-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026564
2-[[3-[[benzyl(propyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027054
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
2-[[3-[[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122027043
3-hexyl-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 30694058
2-[ethyl-[3-[1-(1-phenyltriazol-4-yl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122006792
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
2-[[3-[[[1-(dimethylamino)cyclobutyl]methyl-methylcarbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026101
2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122026644
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166271

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid (CID 122027004) is 2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N(C)Cc2cnn(-c3ccccc3)c2)C1.
What is the InChIKey of 2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is OZNKBVYSJYWWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-3-24(14-19(26)27)18-9-16(10-18)22-20(28)23(2)12-15-11-21-25(13-15)17-7-5-4-6-8-17/h4-8,11,13,16,18H,3,9-10,12,14H2,1-2H3,(H,22,28)(H,26,27).
What are the key properties of 2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 385.47 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122027004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).