2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid

C24H39N3O6 — CID 143688986

IUPAC2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OCC(C)(C)C)C1CCCCC1)C(=O)O
InChIInChI=1S/C24H39N3O6/c1-5-10-17(22(30)31)25-20(28)18-13-9-14-27(18)21(29)19(16-11-7-6-8-12-16)26-23(32)33-15-24(2,3)4/h5,16-19H,1,6-15H2,2-4H3,(H,25,28)(H,26,32)(H,30,31)
InChIKeyHZCKEPZNUWUIEL-UHFFFAOYSA-N
MW465.59 g/mol
LogP2.84
Rot. Bonds9

About 2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid

2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid (PubChem CID 143688986) has the molecular formula C24H39N3O6 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid
PubChem CID143688986
Molecular FormulaC24H39N3O6
Molecular Weight465.59 g/mol
Exact Mass465.28
IUPAC Name2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OCC(C)(C)C)C1CCCCC1)C(=O)O
InChIInChI=1S/C24H39N3O6/c1-5-10-17(22(30)31)25-20(28)18-13-9-14-27(18)21(29)19(16-11-7-6-8-12-16)26-23(32)33-15-24(2,3)4/h5,16-19H,1,6-15H2,2-4H3,(H,25,28)(H,26,32)(H,30,31)
InChIKeyHZCKEPZNUWUIEL-UHFFFAOYSA-N
XLogP2.84
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid with MolForge

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Related Compounds

methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 70274069
1-[2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 22665766
2-[[1-[2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 143688961
cyclopropyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58262946
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane
CID 159750283
(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 11501269
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
butane;3-methylpentan-3-yl N-[2-[2-[(1-amino-5-methyl-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane
CID 142268339
tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;propane
CID 160600218
(2S)-2-cyclohexyl-2-[[(2R)-2-methylpent-4-enoxy]carbonylamino]acetic acid
CID 59279898
tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58262892
N-(1-amino-1,2-dioxohexan-3-yl)-1-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]pyrrolidine-2-carboxamide
CID 76749559

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid?
The IUPAC name of 2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid (CID 143688986) is 2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid.
What is the SMILES notation for 2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid?
The canonical SMILES for 2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid is C=CCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OCC(C)(C)C)C1CCCCC1)C(=O)O.
What is the InChIKey of 2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid?
The InChIKey is HZCKEPZNUWUIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O6/c1-5-10-17(22(30)31)25-20(28)18-13-9-14-27(18)21(29)19(16-11-7-6-8-12-16)26-23(32)33-15-24(2,3)4/h5,16-19H,1,6-15H2,2-4H3,(H,25,28)(H,26,32)(H,30,31).
What are the key properties of 2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid?
2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid has a molecular weight of 465.59 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-cyclohexyl-2-(2,2-dimethylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pent-4-enoic acid is sourced from PubChem (CID 143688986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).