2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid

C21H27N5O3 — CID 122093528

IUPAC2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCn1ncc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)c1-c1ccccc1
InChIInChI=1S/C21H27N5O3/c1-25-20(15-5-3-2-4-6-15)18(11-22-25)24-21(29)23-16-9-17(10-16)26(13-19(27)28)12-14-7-8-14/h2-6,11,14,16-17H,7-10,12-13H2,1H3,(H,27,28)(H2,23,24,29)
InChIKeySIYZMPCGKNEYEQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.54
Rot. Bonds8

About 2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122093528) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122093528
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCn1ncc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)c1-c1ccccc1
InChIInChI=1S/C21H27N5O3/c1-25-20(15-5-3-2-4-6-15)18(11-22-25)24-21(29)23-16-9-17(10-16)26(13-19(27)28)12-14-7-8-14/h2-6,11,14,16-17H,7-10,12-13H2,1H3,(H,27,28)(H2,23,24,29)
InChIKeySIYZMPCGKNEYEQ-UHFFFAOYSA-N
XLogP2.54
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclopropylmethyl-[3-[(2-methoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073452
2-[cyclopropylmethyl-[3-[(2-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087570
2-[cyclopropylmethyl-[3-[[2-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122086827
2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122073782
2-[cyclopropylmethyl-[3-[(1-phenylimidazol-2-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122091275
2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122087273
2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122079542
2-[cyclopropylmethyl-[3-[[4-(methylcarbamoyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122074740
2-[[3-[[5-chloro-2-(dimethylamino)phenyl]carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122085038
2-[cyclopropylmethyl-[3-[(6-cyclopropylpyridazin-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122086987
2-[cyclopropylmethyl-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 167867722
2-[cyclopropylmethyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073514

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122093528) is 2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid is Cn1ncc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)c1-c1ccccc1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is SIYZMPCGKNEYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-25-20(15-5-3-2-4-6-15)18(11-22-25)24-21(29)23-16-9-17(10-16)26(13-19(27)28)12-14-7-8-14/h2-6,11,14,16-17H,7-10,12-13H2,1H3,(H,27,28)(H2,23,24,29).
What are the key properties of 2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 397.48 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[(1-methyl-5-phenylpyrazol-4-yl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122093528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).