ethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate

C36H37N3O6 — CID 122520423

IUPACethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H37N3O6/c1-2-44-33(41)25-37-34(42)31(38-35(43)45-26-27-15-7-3-8-16-27)23-24-32(40)39-36(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-22,31H,2,23-26H2,1H3,(H,37,42)(H,38,43)(H,39,40)/t31-/m0/s1
InChIKeyMSUKBLZZLUUIHP-HKBQPEDESA-N
MW607.71 g/mol
LogP4.85
Rot. Bonds14

About ethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate

ethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate (PubChem CID 122520423) has the molecular formula C36H37N3O6 and a molecular weight of 607.71 g/mol. Its IUPAC name is ethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate
PubChem CID122520423
Molecular FormulaC36H37N3O6
Molecular Weight607.71 g/mol
Exact Mass607.27
IUPAC Nameethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H37N3O6/c1-2-44-33(41)25-37-34(42)31(38-35(43)45-26-27-15-7-3-8-16-27)23-24-32(40)39-36(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-22,31H,2,23-26H2,1H3,(H,37,42)(H,38,43)(H,39,40)/t31-/m0/s1
InChIKeyMSUKBLZZLUUIHP-HKBQPEDESA-N
XLogP4.85
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.71
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate (CID 122520423) is ethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate?
The InChIKey is MSUKBLZZLUUIHP-HKBQPEDESA-N. The full InChI is InChI=1S/C36H37N3O6/c1-2-44-33(41)25-37-34(42)31(38-35(43)45-26-27-15-7-3-8-16-27)23-24-32(40)39-36(28-17-9-4-10-18-28,29-19-11-5-12-20-29)30-21-13-6-14-22-30/h3-22,31H,2,23-26H2,1H3,(H,37,42)(H,38,43)(H,39,40)/t31-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate?
ethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate has a molecular weight of 607.71 g/mol, XLogP of 4.85, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-(tritylamino)pentanoyl]amino]acetate is sourced from PubChem (CID 122520423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).