methyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate

C22H32N4O6 — CID 3678108

IUPACmethyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)C1C(NC(=O)NC2CCCCC2)CCN1C(=O)c1ccco1
InChIInChI=1S/C22H32N4O6/c1-31-18(27)10-5-12-23-20(28)19-16(25-22(30)24-15-7-3-2-4-8-15)11-13-26(19)21(29)17-9-6-14-32-17/h6,9,14-16,19H,2-5,7-8,10-13H2,1H3,(H,23,28)(H2,24,25,30)
InChIKeySDMCQPVEQIXKRZ-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.56
Rot. Bonds8

About methyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate

methyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 3678108) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate
PubChem CID3678108
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Namemethyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)C1C(NC(=O)NC2CCCCC2)CCN1C(=O)c1ccco1
InChIInChI=1S/C22H32N4O6/c1-31-18(27)10-5-12-23-20(28)19-16(25-22(30)24-15-7-3-2-4-8-15)11-13-26(19)21(29)17-9-6-14-32-17/h6,9,14-16,19H,2-5,7-8,10-13H2,1H3,(H,23,28)(H2,24,25,30)
InChIKeySDMCQPVEQIXKRZ-UHFFFAOYSA-N
XLogP1.56
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate with MolForge

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Related Compounds

methyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate
CID 11865855
4-[[1-(furan-2-carbonyl)piperidine-2-carbonyl]amino]butanoic acid
CID 119170892
methyl 4-[[1-(furan-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate
CID 110820105
N-cyclooctylfuran-2-carboxamide
CID 790432
benzyl 2-[[1-(furan-2-carbonyl)piperidine-2-carbonyl]amino]acetate
CID 60552080
1-(furan-2-carbonyl)-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 75195661
methyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate
CID 73148466
benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate
CID 16614928
(3S)-N-(3-ethoxypropyl)-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 32623768
N-cycloheptyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
CID 108530988
3-(cycloheptylamino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030061
methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797620

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate (CID 3678108) is methyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)C1C(NC(=O)NC2CCCCC2)CCN1C(=O)c1ccco1.
What is the InChIKey of methyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is SDMCQPVEQIXKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-31-18(27)10-5-12-23-20(28)19-16(25-22(30)24-15-7-3-2-4-8-15)11-13-26(19)21(29)17-9-6-14-32-17/h6,9,14-16,19H,2-5,7-8,10-13H2,1H3,(H,23,28)(H2,24,25,30).
What are the key properties of methyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate?
methyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 448.52 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 3678108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).