1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate

C32H42N2O8 — CID 10940880

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](Cc2ccccc2)[C@H](CC[C@H](NC(=O)OCc2ccccc2)C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H42N2O8/c1-6-40-29(36)27-20-24(19-22-13-9-7-10-14-22)26(34(27)31(38)42-32(2,3)4)18-17-25(28(35)39-5)33-30(37)41-21-23-15-11-8-12-16-23/h7-16,24-27H,6,17-21H2,1-5H3,(H,33,37)/t24-,25+,26+,27+/m1/s1
InChIKeyCNQDJFBMHLMHBD-WKAQUBQDSA-N
MW582.69 g/mol
LogP5.03
Rot. Bonds11

About 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 10940880) has the molecular formula C32H42N2O8 and a molecular weight of 582.69 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate
PubChem CID10940880
Molecular FormulaC32H42N2O8
Molecular Weight582.69 g/mol
Exact Mass582.29
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](Cc2ccccc2)[C@H](CC[C@H](NC(=O)OCc2ccccc2)C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H42N2O8/c1-6-40-29(36)27-20-24(19-22-13-9-7-10-14-22)26(34(27)31(38)42-32(2,3)4)18-17-25(28(35)39-5)33-30(37)41-21-23-15-11-8-12-16-23/h7-16,24-27H,6,17-21H2,1-5H3,(H,33,37)/t24-,25+,26+,27+/m1/s1
InChIKeyCNQDJFBMHLMHBD-WKAQUBQDSA-N
XLogP5.03
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate 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

dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 175692898
methyl (2S)-3-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 57007906
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11313662
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
CID 66985482
tert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 51033042

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate (CID 10940880) is 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@@H](Cc2ccccc2)[C@H](CC[C@H](NC(=O)OCc2ccccc2)C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is CNQDJFBMHLMHBD-WKAQUBQDSA-N. The full InChI is InChI=1S/C32H42N2O8/c1-6-40-29(36)27-20-24(19-22-13-9-7-10-14-22)26(34(27)31(38)42-32(2,3)4)18-17-25(28(35)39-5)33-30(37)41-21-23-15-11-8-12-16-23/h7-16,24-27H,6,17-21H2,1-5H3,(H,33,37)/t24-,25+,26+,27+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 582.69 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10940880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).