cyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate

C21H32N4O4 — CID 77400335

IUPACcyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate
SMILESCOc1cc(C(=O)NC2CCN(CCC(N)C(=O)OC3CCCC3)C2)ccc1N
InChIInChI=1S/C21H32N4O4/c1-28-19-12-14(6-7-17(19)22)20(26)24-15-8-10-25(13-15)11-9-18(23)21(27)29-16-4-2-3-5-16/h6-7,12,15-16,18H,2-5,8-11,13,22-23H2,1H3,(H,24,26)
InChIKeyYDSFDEHHFVKQEA-UHFFFAOYSA-N
MW404.51 g/mol
LogP1.28
Rot. Bonds8

About cyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate

cyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate (PubChem CID 77400335) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is cyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Namecyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate
PubChem CID77400335
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Namecyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate
SMILESCOc1cc(C(=O)NC2CCN(CCC(N)C(=O)OC3CCCC3)C2)ccc1N
InChIInChI=1S/C21H32N4O4/c1-28-19-12-14(6-7-17(19)22)20(26)24-15-8-10-25(13-15)11-9-18(23)21(27)29-16-4-2-3-5-16/h6-7,12,15-16,18H,2-5,8-11,13,22-23H2,1H3,(H,24,26)
InChIKeyYDSFDEHHFVKQEA-UHFFFAOYSA-N
XLogP1.28
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[1-(2-aminoethyl)piperidin-4-yl]-3-methoxybenzamide
CID 156882442
4-amino-3-methoxy-N-[(3S)-1-methylpiperidin-3-yl]benzamide
CID 89186292
4-amino-N-cyclohexyl-3-methoxybenzamide;1-(cyclopropylmethyl)piperazine;ethane
CID 143522216
4-amino-N-(4-hydroxycyclohexyl)-3-methoxybenzamide
CID 89028279
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599
4-amino-3-methoxy-N-(2-methylcyclohexyl)benzamide
CID 82070566
[2-amino-5-[(1-methylpiperidin-3-yl)carbamoyl]phenyl] carbamate
CID 150279764
3-amino-4-ethoxy-N-(1-ethylpiperidin-3-yl)benzamide
CID 61169768
4-amino-N-(1-cyclohexylpropyl)-3-methoxybenzamide
CID 104782852
(1-methylpiperidin-4-yl) 4-amino-3-methoxybenzoate
CID 104783906
4-amino-N-(2-cyclohexylethyl)-3-methoxybenzamide
CID 104782492
methyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
CID 90859031

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate?
The IUPAC name of cyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate (CID 77400335) is cyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate.
What is the SMILES notation for cyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate?
The canonical SMILES for cyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate is COc1cc(C(=O)NC2CCN(CCC(N)C(=O)OC3CCCC3)C2)ccc1N.
What is the InChIKey of cyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate?
The InChIKey is YDSFDEHHFVKQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-28-19-12-14(6-7-17(19)22)20(26)24-15-8-10-25(13-15)11-9-18(23)21(27)29-16-4-2-3-5-16/h6-7,12,15-16,18H,2-5,8-11,13,22-23H2,1H3,(H,24,26).
What are the key properties of cyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate?
cyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate has a molecular weight of 404.51 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-amino-4-[3-[(4-amino-3-methoxybenzoyl)amino]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 77400335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).