methyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate

C23H40N4O5 — CID 11865855

IUPACmethyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C23H40N4O5/c1-23(2,3)15-18(28)27-14-12-17(26-22(31)25-16-9-6-5-7-10-16)20(27)21(30)24-13-8-11-19(29)32-4/h16-17,20H,5-15H2,1-4H3,(H,24,30)(H2,25,26,31)/t17-,20-/m0/s1
InChIKeyXDHQDLWTJXDFOP-PXNSSMCTSA-N
MW452.60 g/mol
LogP2.09
Rot. Bonds8

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

methyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 11865855) has the molecular formula C23H40N4O5 and a molecular weight of 452.60 g/mol. Its IUPAC name is methyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate
PubChem CID11865855
Molecular FormulaC23H40N4O5
Molecular Weight452.60 g/mol
Exact Mass452.30
IUPAC Namemethyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C23H40N4O5/c1-23(2,3)15-18(28)27-14-12-17(26-22(31)25-16-9-6-5-7-10-16)20(27)21(30)24-13-8-11-19(29)32-4/h16-17,20H,5-15H2,1-4H3,(H,24,30)(H2,25,26,31)/t17-,20-/m0/s1
InChIKeyXDHQDLWTJXDFOP-PXNSSMCTSA-N
XLogP2.09
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-[[3-(cyclohexylcarbamoylamino)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoate
CID 3678108
methyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate
CID 73148466
methyl 4-[[1-(1-methylpyrrole-2-carbonyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]amino]butanoate
CID 3560734
1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea
CID 55931291
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118
methyl 6-(cyclohexanecarbonylamino)hexanoate
CID 43404565
methyl 4-(azepane-2-carbonylamino)butanoate
CID 64562876
methyl 6-(cyclopentylamino)-6-oxohexanoate
CID 162372122
methyl 5-[[4-[(2-cyclohexylacetyl)amino]cyclohexanecarbonyl]amino]pentanoate
CID 60622944
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 110822231
(2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide
CID 11865798
N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide
CID 3751797

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate (CID 11865855) is methyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)CC(C)(C)C.
What is the InChIKey of methyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is XDHQDLWTJXDFOP-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H40N4O5/c1-23(2,3)15-18(28)27-14-12-17(26-22(31)25-16-9-6-5-7-10-16)20(27)21(30)24-13-8-11-19(29)32-4/h16-17,20H,5-15H2,1-4H3,(H,24,30)(H2,25,26,31)/t17-,20-/m0/s1.
What are the key properties of methyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate?
methyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 452.60 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 11865855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).