4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C24H41N3O6 — CID 122580543

IUPAC4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CC(C2CCCCC2)CC1C(=O)O
InChIInChI=1S/C24H41N3O6/c1-6-15(2)20(26-23(32)33-24(3,4)5)21(29)25-13-19(28)27-14-17(12-18(27)22(30)31)16-10-8-7-9-11-16/h15-18,20H,6-14H2,1-5H3,(H,25,29)(H,26,32)(H,30,31)/t15-,17?,18?,20-/m0/s1
InChIKeyDUOADGXPZLKXAK-ZPQVWODMSA-N
MW467.61 g/mol
LogP2.92
Rot. Bonds8

About 4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 122580543) has the molecular formula C24H41N3O6 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID122580543
Molecular FormulaC24H41N3O6
Molecular Weight467.61 g/mol
Exact Mass467.30
IUPAC Name4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CC(C2CCCCC2)CC1C(=O)O
InChIInChI=1S/C24H41N3O6/c1-6-15(2)20(26-23(32)33-24(3,4)5)21(29)25-13-19(28)27-14-17(12-18(27)22(30)31)16-10-8-7-9-11-16/h15-18,20H,6-14H2,1-5H3,(H,25,29)(H,26,32)(H,30,31)/t15-,17?,18?,20-/m0/s1
InChIKeyDUOADGXPZLKXAK-ZPQVWODMSA-N
XLogP2.92
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 122580611
methyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 122580568
(2S,4S)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2756008
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 12807306
1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 130275852
tert-butyl N-[1-(butylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 89203370
tert-butyl N-[(2S)-1-(but-3-enylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 121448498
(2S)-1-[2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 51056037
tert-butyl N-[1-(2-methoxyethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 110407612
(2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 40825890
tert-butyl N-[1-cyclohexyl-2-[[2-[2-[[3-(cyclopropylamino)-2-hydroxy-3-oxopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]carbamate;ethane;2-methylpropane;propane
CID 143064139
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 122580543) is 4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CC(C2CCCCC2)CC1C(=O)O.
What is the InChIKey of 4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DUOADGXPZLKXAK-ZPQVWODMSA-N. The full InChI is InChI=1S/C24H41N3O6/c1-6-15(2)20(26-23(32)33-24(3,4)5)21(29)25-13-19(28)27-14-17(12-18(27)22(30)31)16-10-8-7-9-11-16/h15-18,20H,6-14H2,1-5H3,(H,25,29)(H,26,32)(H,30,31)/t15-,17?,18?,20-/m0/s1.
What are the key properties of 4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?
4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 467.61 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122580543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).