ethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate

C27H32N6O7 — CID 136654733

IUPACethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate
SMILESCCOC(=O)C[C@H](C)NC(=O)CN(C(=O)c1cc(NC(C)=O)ccc1N=[N+]=[N-])[C@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C27H32N6O7/c1-5-40-25(36)13-17(2)29-24(35)16-33(23(27(38)39-4)14-19-9-7-6-8-10-19)26(37)21-15-20(30-18(3)34)11-12-22(21)31-32-28/h6-12,15,17,23H,5,13-14,16H2,1-4H3,(H,29,35)(H,30,34)/t17-,23+/m0/s1
InChIKeyHWMADWMZDADVRN-GAJHUEQPSA-N
MW552.59 g/mol
LogP3.27
Rot. Bonds13

About ethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate

ethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate (PubChem CID 136654733) has the molecular formula C27H32N6O7 and a molecular weight of 552.59 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate
PubChem CID136654733
Molecular FormulaC27H32N6O7
Molecular Weight552.59 g/mol
Exact Mass552.23
IUPAC Nameethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate
SMILESCCOC(=O)C[C@H](C)NC(=O)CN(C(=O)c1cc(NC(C)=O)ccc1N=[N+]=[N-])[C@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C27H32N6O7/c1-5-40-25(36)13-17(2)29-24(35)16-33(23(27(38)39-4)14-19-9-7-6-8-10-19)26(37)21-15-20(30-18(3)34)11-12-22(21)31-32-28/h6-12,15,17,23H,5,13-14,16H2,1-4H3,(H,29,35)(H,30,34)/t17-,23+/m0/s1
InChIKeyHWMADWMZDADVRN-GAJHUEQPSA-N
XLogP3.27
TPSA179.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate?
The IUPAC name of ethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate (CID 136654733) is ethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate.
What is the SMILES notation for ethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate?
The canonical SMILES for ethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate is CCOC(=O)C[C@H](C)NC(=O)CN(C(=O)c1cc(NC(C)=O)ccc1N=[N+]=[N-])[C@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of ethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate?
The InChIKey is HWMADWMZDADVRN-GAJHUEQPSA-N. The full InChI is InChI=1S/C27H32N6O7/c1-5-40-25(36)13-17(2)29-24(35)16-33(23(27(38)39-4)14-19-9-7-6-8-10-19)26(37)21-15-20(30-18(3)34)11-12-22(21)31-32-28/h6-12,15,17,23H,5,13-14,16H2,1-4H3,(H,29,35)(H,30,34)/t17-,23+/m0/s1.
What are the key properties of ethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate?
ethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate has a molecular weight of 552.59 g/mol, XLogP of 3.27, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[2-[(5-acetamido-2-azidobenzoyl)-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]butanoate is sourced from PubChem (CID 136654733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).