benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate

C25H36N2O5 — CID 142523100

IUPACbenzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C25H36N2O5/c1-25(2,3)32-24(30)26-21(19-13-8-5-9-14-19)22(28)27-16-10-15-20(27)23(29)31-17-18-11-6-4-7-12-18/h4,6-7,11-12,19-21H,5,8-10,13-17H2,1-3H3,(H,26,30)/t20-,21-/m0/s1
InChIKeyBMILJIGWVPMPNI-SFTDATJTSA-N
MW444.57 g/mol
LogP4.19
Rot. Bonds6

About benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 142523100) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
PubChem CID142523100
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Namebenzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C25H36N2O5/c1-25(2,3)32-24(30)26-21(19-13-8-5-9-14-19)22(28)27-16-10-15-20(27)23(29)31-17-18-11-6-4-7-12-18/h4,6-7,11-12,19-21H,5,8-10,13-17H2,1-3H3,(H,26,30)/t20-,21-/m0/s1
InChIKeyBMILJIGWVPMPNI-SFTDATJTSA-N
XLogP4.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate 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

benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
benzyl (2S)-1-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 13389836
benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 143960726
benzyl (2R)-2-[[2-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoate
CID 175918212
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate
CID 22489549
benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58725970
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate (CID 142523100) is benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)C1CCCCC1.
What is the InChIKey of benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is BMILJIGWVPMPNI-SFTDATJTSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-25(2,3)32-24(30)26-21(19-13-8-5-9-14-19)22(28)27-16-10-15-20(27)23(29)31-17-18-11-6-4-7-12-18/h4,6-7,11-12,19-21H,5,8-10,13-17H2,1-3H3,(H,26,30)/t20-,21-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 142523100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).