2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid

C21H32N4O3 — CID 122012449

IUPAC2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCC2CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C21H32N4O3/c1-2-25(15-20(26)27)19-10-18(11-19)23-21(28)22-12-17-8-9-24(14-17)13-16-6-4-3-5-7-16/h3-7,17-19H,2,8-15H2,1H3,(H,26,27)(H2,22,23,28)
InChIKeyCTFBSYMUHMCIAN-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.75
Rot. Bonds9

About 2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122012449) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122012449
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCC2CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C21H32N4O3/c1-2-25(15-20(26)27)19-10-18(11-19)23-21(28)22-12-17-8-9-24(14-17)13-16-6-4-3-5-7-16/h3-7,17-19H,2,8-15H2,1H3,(H,26,27)(H2,22,23,28)
InChIKeyCTFBSYMUHMCIAN-UHFFFAOYSA-N
XLogP1.75
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[3-(thian-4-ylmethylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002068
N-[(1-benzylpyrrolidin-3-yl)methyl]propanamide
CID 56990100
2-[(1-benzylpyrrolidin-3-yl)methyl-cyclopropylamino]acetic acid
CID 66565012
2-[ethyl-[3-[[4-(2-phenylethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026996
(1-benzylpyrrolidin-3-yl)methylurea
CID 119030980
1-(1-benzylpiperidin-4-yl)-3-(cyclopentylmethyl)urea
CID 38887235
N-[(1-benzylpyrrolidin-3-yl)methyl]-3-ethylsulfanylpropanamide
CID 118788894
2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122015243
2-[[3-[[benzyl(cyclopropyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025365
2-[ethyl-[3-[[(2S)-1-propylpyrrolidin-2-yl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122014146
2-[[3-[(1-benzyl-2-methylpiperidin-4-yl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122042697
2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122010091

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid (CID 122012449) is 2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCC2CCN(Cc3ccccc3)C2)C1.
What is the InChIKey of 2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is CTFBSYMUHMCIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-2-25(15-20(26)27)19-10-18(11-19)23-21(28)22-12-17-8-9-24(14-17)13-16-6-4-3-5-7-16/h3-7,17-19H,2,8-15H2,1H3,(H,26,27)(H2,22,23,28).
What are the key properties of 2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 388.51 g/mol, XLogP of 1.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122012449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).