methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C28H38N2O5Si — CID 15545645

IUPACmethyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]([Si](C)(C)c2ccccc2)N1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O5Si/c1-28(2,3)35-27(33)29-22(19-20-13-9-7-10-14-20)25(31)30-23(26(32)34-4)17-18-24(30)36(5,6)21-15-11-8-12-16-21/h7-16,22-24H,17-19H2,1-6H3,(H,29,33)/t22-,23-,24+/m0/s1
InChIKeyGKZQXNZWVDADSD-KMDXXIMOSA-N
MW510.71 g/mol
LogP3.81
Rot. Bonds7

About methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 15545645) has the molecular formula C28H38N2O5Si and a molecular weight of 510.71 g/mol. Its IUPAC name is methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID15545645
Molecular FormulaC28H38N2O5Si
Molecular Weight510.71 g/mol
Exact Mass510.25
IUPAC Namemethyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]([Si](C)(C)c2ccccc2)N1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H38N2O5Si/c1-28(2,3)35-27(33)29-22(19-20-13-9-7-10-14-20)25(31)30-23(26(32)34-4)17-18-24(30)36(5,6)21-15-11-8-12-16-21/h7-16,22-24H,17-19H2,1-6H3,(H,29,33)/t22-,23-,24+/m0/s1
InChIKeyGKZQXNZWVDADSD-KMDXXIMOSA-N
XLogP3.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.71
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 15545645) is methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC[C@@H]([Si](C)(C)c2ccccc2)N1C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is GKZQXNZWVDADSD-KMDXXIMOSA-N. The full InChI is InChI=1S/C28H38N2O5Si/c1-28(2,3)35-27(33)29-22(19-20-13-9-7-10-14-20)25(31)30-23(26(32)34-4)17-18-24(30)36(5,6)21-15-11-8-12-16-21/h7-16,22-24H,17-19H2,1-6H3,(H,29,33)/t22-,23-,24+/m0/s1.
What are the key properties of methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 510.71 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15545645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).