methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate

C31H40N6O6 — CID 12017854

IUPACmethyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate
SMILESCOC(=O)c1ccc(N(Cc2ccccc2)C(=O)[C@@H]2C[C@H](N=[N+]=[N-])CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C31H40N6O6/c1-30(2,3)25(33-29(41)43-31(4,5)6)27(39)37-19-22(34-35-32)17-24(37)26(38)36(18-20-11-9-8-10-12-20)23-15-13-21(14-16-23)28(40)42-7/h8-16,22,24-25H,17-19H2,1-7H3,(H,33,41)/t22-,24-,25+/m0/s1
InChIKeyBSYIAKYSSURBSH-ZKMPZPQNSA-N
MW592.70 g/mol
LogP5.23
Rot. Bonds8

About methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate

methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate (PubChem CID 12017854) has the molecular formula C31H40N6O6 and a molecular weight of 592.70 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate
PubChem CID12017854
Molecular FormulaC31H40N6O6
Molecular Weight592.70 g/mol
Exact Mass592.30
IUPAC Namemethyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate
SMILESCOC(=O)c1ccc(N(Cc2ccccc2)C(=O)[C@@H]2C[C@H](N=[N+]=[N-])CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C31H40N6O6/c1-30(2,3)25(33-29(41)43-31(4,5)6)27(39)37-19-22(34-35-32)17-24(37)26(38)36(18-20-11-9-8-10-12-20)23-15-13-21(14-16-23)28(40)42-7/h8-16,22,24-25H,17-19H2,1-7H3,(H,33,41)/t22-,24-,25+/m0/s1
InChIKeyBSYIAKYSSURBSH-ZKMPZPQNSA-N
XLogP5.23
TPSA154.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate with MolForge

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Related Compounds

methyl 2-[4-[(E)-3-[[(2S)-1-[(2S,4S)-4-acetamido-2-[benzyl-(4-carbamoylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]-2-acetyloxyacetate
CID 12017859
1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
CID 91222217
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
benzyl (2S,3R,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
CID 58815013
benzyl (6S)-5-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxylate
CID 171526040
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
tert-butyl N-[(2S)-1-[(3S)-3-[(4-acetylphenyl)methyl-[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 126722978
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid
CID 58594057
1-O-benzyl 2-O-methyl (2R,4R)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11162503
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
1-O-tert-butyl 2-O-methyl (2S,4S)-4-azidopyrrolidine-1,2-dicarboxylate
CID 11219435

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate?
The IUPAC name of methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate (CID 12017854) is methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate.
What is the SMILES notation for methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate?
The canonical SMILES for methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate is COC(=O)c1ccc(N(Cc2ccccc2)C(=O)[C@@H]2C[C@H](N=[N+]=[N-])CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate?
The InChIKey is BSYIAKYSSURBSH-ZKMPZPQNSA-N. The full InChI is InChI=1S/C31H40N6O6/c1-30(2,3)25(33-29(41)43-31(4,5)6)27(39)37-19-22(34-35-32)17-24(37)26(38)36(18-20-11-9-8-10-12-20)23-15-13-21(14-16-23)28(40)42-7/h8-16,22,24-25H,17-19H2,1-7H3,(H,33,41)/t22-,24-,25+/m0/s1.
What are the key properties of methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate?
methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate has a molecular weight of 592.70 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,4S)-4-azido-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-benzylamino]benzoate is sourced from PubChem (CID 12017854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).