2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid

C25H41N3O5 — CID 143689006

IUPAC2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid
SMILESC=CC(C)C(NC(=O)C1CCCN1C(=O)C(CC(=O)NC(C)(C)C)C1CCCCC1)C(=O)O
InChIInChI=1S/C25H41N3O5/c1-6-16(2)21(24(32)33)26-22(30)19-13-10-14-28(19)23(31)18(17-11-8-7-9-12-17)15-20(29)27-25(3,4)5/h6,16-19,21H,1,7-15H2,2-5H3,(H,26,30)(H,27,29)(H,32,33)
InChIKeyVXRQBNXJXGIPQY-UHFFFAOYSA-N
MW463.62 g/mol
LogP2.87
Rot. Bonds9

About 2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid

2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid (PubChem CID 143689006) has the molecular formula C25H41N3O5 and a molecular weight of 463.62 g/mol. Its IUPAC name is 2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid
PubChem CID143689006
Molecular FormulaC25H41N3O5
Molecular Weight463.62 g/mol
Exact Mass463.30
IUPAC Name2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid
SMILESC=CC(C)C(NC(=O)C1CCCN1C(=O)C(CC(=O)NC(C)(C)C)C1CCCCC1)C(=O)O
InChIInChI=1S/C25H41N3O5/c1-6-16(2)21(24(32)33)26-22(30)19-13-10-14-28(19)23(31)18(17-11-8-7-9-12-17)15-20(29)27-25(3,4)5/h6,16-19,21H,1,7-15H2,2-5H3,(H,26,30)(H,27,29)(H,32,33)
InChIKeyVXRQBNXJXGIPQY-UHFFFAOYSA-N
XLogP2.87
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[2-cyclohexyl-4-(2,2-dimethylpropylamino)-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid;methyl 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143688999
tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde
CID 143680726
(2S)-3-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 11758831
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232494
(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 145457052
2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid
CID 143688986
1-[4-(tert-butylamino)-4-oxobutanoyl]-N-[1-(cyclopropylsulfanylamino)-3-methyl-1-oxopent-4-en-2-yl]pyrrolidine-2-carboxamide;cyclohexane;4-fluoro-1,3-dihydroisoindole-2-carboxylic acid
CID 143688992
2-[[1-(2-methylpropanoyl)piperidine-2-carbonyl]amino]propanoic acid
CID 119349092
1-(2-amino-2-cyclohexylacetyl)-N-(3-carbamoylbut-3-en-2-yl)pyrrolidine-2-carboxamide
CID 143351782
1-[(2S,5R)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-N-[(2S)-1-[3-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]propylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 58208737
(2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 67058654
(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175872254

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid?
The IUPAC name of 2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid (CID 143689006) is 2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid.
What is the SMILES notation for 2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid?
The canonical SMILES for 2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid is C=CC(C)C(NC(=O)C1CCCN1C(=O)C(CC(=O)NC(C)(C)C)C1CCCCC1)C(=O)O.
What is the InChIKey of 2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid?
The InChIKey is VXRQBNXJXGIPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O5/c1-6-16(2)21(24(32)33)26-22(30)19-13-10-14-28(19)23(31)18(17-11-8-7-9-12-17)15-20(29)27-25(3,4)5/h6,16-19,21H,1,7-15H2,2-5H3,(H,26,30)(H,27,29)(H,32,33).
What are the key properties of 2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid?
2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid has a molecular weight of 463.62 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(tert-butylamino)-2-cyclohexyl-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoic acid is sourced from PubChem (CID 143689006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).