dimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate

C28H32N6O9 — CID 152761874

IUPACdimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](C(=O)OC)N(CC(=O)NC(CC(=O)OC)c1ccccc1)C(=O)c1cc(NC(C)=O)ccc1N=[N+]=[N-]
InChIInChI=1S/C28H32N6O9/c1-17(35)30-19-10-11-21(32-33-29)20(14-19)27(39)34(23(28(40)43-4)12-13-25(37)41-2)16-24(36)31-22(15-26(38)42-3)18-8-6-5-7-9-18/h5-11,14,22-23H,12-13,15-16H2,1-4H3,(H,30,35)(H,31,36)/t22?,23-/m0/s1
InChIKeyYLYBKQBWOJGWKO-WCSIJFPASA-N
MW596.60 g/mol
LogP2.94
Rot. Bonds14

About dimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate

dimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate (PubChem CID 152761874) has the molecular formula C28H32N6O9 and a molecular weight of 596.60 g/mol. Its IUPAC name is dimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate
PubChem CID152761874
Molecular FormulaC28H32N6O9
Molecular Weight596.60 g/mol
Exact Mass596.22
IUPAC Namedimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate
SMILESCOC(=O)CC[C@@H](C(=O)OC)N(CC(=O)NC(CC(=O)OC)c1ccccc1)C(=O)c1cc(NC(C)=O)ccc1N=[N+]=[N-]
InChIInChI=1S/C28H32N6O9/c1-17(35)30-19-10-11-21(32-33-29)20(14-19)27(39)34(23(28(40)43-4)12-13-25(37)41-2)16-24(36)31-22(15-26(38)42-3)18-8-6-5-7-9-18/h5-11,14,22-23H,12-13,15-16H2,1-4H3,(H,30,35)(H,31,36)/t22?,23-/m0/s1
InChIKeyYLYBKQBWOJGWKO-WCSIJFPASA-N
XLogP2.94
TPSA206.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.60
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

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Related Compounds

methyl (2S,3S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[[(1R)-3-methoxy-3-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-3-methylpentanoate
CID 136502210
ethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate
CID 136654733
methyl (3R)-3-(3-acetamidopropanoylamino)-3-phenylpropanoate
CID 101427292
dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate
CID 175101710
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate
CID 46637530
[2-(naphthalen-2-ylamino)-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132916
methyl 4-[(4-amino-3-methoxybutanoyl)amino]-4-phenylbutanoate
CID 120591892
methyl 4-[(2-chloroacetyl)amino]-4-phenylbutanoate
CID 154856523
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132896

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate (CID 152761874) is dimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate is COC(=O)CC[C@@H](C(=O)OC)N(CC(=O)NC(CC(=O)OC)c1ccccc1)C(=O)c1cc(NC(C)=O)ccc1N=[N+]=[N-].
What is the InChIKey of dimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate?
The InChIKey is YLYBKQBWOJGWKO-WCSIJFPASA-N. The full InChI is InChI=1S/C28H32N6O9/c1-17(35)30-19-10-11-21(32-33-29)20(14-19)27(39)34(23(28(40)43-4)12-13-25(37)41-2)16-24(36)31-22(15-26(38)42-3)18-8-6-5-7-9-18/h5-11,14,22-23H,12-13,15-16H2,1-4H3,(H,30,35)(H,31,36)/t22?,23-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate?
dimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate has a molecular weight of 596.60 g/mol, XLogP of 2.94, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(5-acetamido-2-azidobenzoyl)-[2-[(3-methoxy-3-oxo-1-phenylpropyl)amino]-2-oxoethyl]amino]pentanedioate is sourced from PubChem (CID 152761874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).