tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C31H42N2O7 — CID 121304150

IUPACtert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC1CCC(C(=O)N[C@H](C(=O)OCc2ccccc2)[C@@H](C)OCc2ccccc2)(C(C)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H42N2O7/c1-21-17-18-31(23(3)34,33(21)29(37)40-30(4,5)6)28(36)32-26(22(2)38-19-24-13-9-7-10-14-24)27(35)39-20-25-15-11-8-12-16-25/h7-16,21-23,26,34H,17-20H2,1-6H3,(H,32,36)/t21?,22-,23?,26+,31?/m1/s1
InChIKeyKNJILWRADIFQHF-WDWCRSQGSA-N
MW554.68 g/mol
LogP4.36
Rot. Bonds10

About tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 121304150) has the molecular formula C31H42N2O7 and a molecular weight of 554.68 g/mol. Its IUPAC name is tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID121304150
Molecular FormulaC31H42N2O7
Molecular Weight554.68 g/mol
Exact Mass554.30
IUPAC Nametert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC1CCC(C(=O)N[C@H](C(=O)OCc2ccccc2)[C@@H](C)OCc2ccccc2)(C(C)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H42N2O7/c1-21-17-18-31(23(3)34,33(21)29(37)40-30(4,5)6)28(36)32-26(22(2)38-19-24-13-9-7-10-14-24)27(35)39-20-25-15-11-8-12-16-25/h7-16,21-23,26,34H,17-20H2,1-6H3,(H,32,36)/t21?,22-,23?,26+,31?/m1/s1
InChIKeyKNJILWRADIFQHF-WDWCRSQGSA-N
XLogP4.36
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-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

tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate
CID 126712426
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate
CID 153301488
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 118594532
benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate
CID 135013763
tert-butyl 1,6-dimethyl-3-oxo-2-[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-2,5-diazaspiro[3.4]octane-5-carboxylate;tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[(3S)-4-oxo-4-phenylmethoxy-3-(phenylmethoxymethyl)butanoyl]pyrrolidine-1-carboxylate;(2S)-2-[1,6-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]-3-hydroxypropanoic acid;2-(1-hydroxyethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 159103412
benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate
CID 175774912
benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate
CID 46216918
(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 133126627
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 121304150) is tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC1CCC(C(=O)N[C@H](C(=O)OCc2ccccc2)[C@@H](C)OCc2ccccc2)(C(C)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is KNJILWRADIFQHF-WDWCRSQGSA-N. The full InChI is InChI=1S/C31H42N2O7/c1-21-17-18-31(23(3)34,33(21)29(37)40-30(4,5)6)28(36)32-26(22(2)38-19-24-13-9-7-10-14-24)27(35)39-20-25-15-11-8-12-16-25/h7-16,21-23,26,34H,17-20H2,1-6H3,(H,32,36)/t21?,22-,23?,26+,31?/m1/s1.
What are the key properties of tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 554.68 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 121304150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).