1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate

C29H33N3O5 — CID 154057596

IUPAC1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccc(Cc2cc(C)nc3ccccc23)cc1
InChIInChI=1S/C29H33N3O5/c1-18-14-21(22-8-6-7-9-24(22)30-18)15-19-10-12-20(13-11-19)26(33)31-25-17-32(16-23(25)27(34)36-5)28(35)37-29(2,3)4/h6-14,23,25H,15-17H2,1-5H3,(H,31,33)/t23-,25+/m0/s1
InChIKeyVHUQMPJDGHCMCL-UKILVPOCSA-N
MW503.60 g/mol
LogP4.27
Rot. Bonds5

About 1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate (PubChem CID 154057596) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate
PubChem CID154057596
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccc(Cc2cc(C)nc3ccccc23)cc1
InChIInChI=1S/C29H33N3O5/c1-18-14-21(22-8-6-7-9-24(22)30-18)15-19-10-12-20(13-11-19)26(33)31-25-17-32(16-23(25)27(34)36-5)28(35)37-29(2,3)4/h6-14,23,25H,15-17H2,1-5H3,(H,31,33)/t23-,25+/m0/s1
InChIKeyVHUQMPJDGHCMCL-UKILVPOCSA-N
XLogP4.27
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S,4R)-3-(hydroxycarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate
CID 87907383
(4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]-1-prop-2-ynylpyrrolidine-3-carboxamide
CID 87965882
tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-3-[(2,2,2-trifluoroacetyl)oxycarbamoyl]piperidine-1-carboxylate
CID 87907553
1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate
CID 68817316
methyl 4-[(2-methylquinolin-4-yl)methyl]benzoate
CID 22282550
1-acetyl-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
CID 22258660
methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]oxolane-3-carboxylate
CID 68858445
tert-butyl 9-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate
CID 10119864
tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate
CID 90966349
(3R,4S)-1-(2,2-dimethylpropanoyl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidine-4-carboxamide
CID 87907354
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961
N-(2,4-dioxo-9-oxa-1,3-diazaspiro[4.5]decan-6-yl)-4-[(2-methylquinolin-4-yl)methyl]benzamide
CID 10203887

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate (CID 154057596) is 1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(=O)c1ccc(Cc2cc(C)nc3ccccc23)cc1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate?
The InChIKey is VHUQMPJDGHCMCL-UKILVPOCSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-18-14-21(22-8-6-7-9-24(22)30-18)15-19-10-12-20(13-11-19)26(33)31-25-17-32(16-23(25)27(34)36-5)28(35)37-29(2,3)4/h6-14,23,25H,15-17H2,1-5H3,(H,31,33)/t23-,25+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate has a molecular weight of 503.60 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methyl]benzoyl]amino]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 154057596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).