ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate

C30H30N6O4 — CID 89048197

IUPACethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(C)ccc2-n2cnnn2)cc1
InChIInChI=1S/C30H30N6O4/c1-3-40-29(38)19-23-10-13-25(14-11-23)32-30(39)26(18-22-7-5-4-6-8-22)33-28(37)16-12-24-17-21(2)9-15-27(24)36-20-31-34-35-36/h4-17,20,26H,3,18-19H2,1-2H3,(H,32,39)(H,33,37)/b16-12+/t26-/m0/s1
InChIKeyXFKOKGHHJHGNFC-GDOIVROOSA-N
MW538.61 g/mol
LogP3.46
Rot. Bonds11

About ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate

ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate (PubChem CID 89048197) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
PubChem CID89048197
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Nameethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(C)ccc2-n2cnnn2)cc1
InChIInChI=1S/C30H30N6O4/c1-3-40-29(38)19-23-10-13-25(14-11-23)32-30(39)26(18-22-7-5-4-6-8-22)33-28(37)16-12-24-17-21(2)9-15-27(24)36-20-31-34-35-36/h4-17,20,26H,3,18-19H2,1-2H3,(H,32,39)(H,33,37)/b16-12+/t26-/m0/s1
InChIKeyXFKOKGHHJHGNFC-GDOIVROOSA-N
XLogP3.46
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate (CID 89048197) is ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(C)ccc2-n2cnnn2)cc1.
What is the InChIKey of ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate?
The InChIKey is XFKOKGHHJHGNFC-GDOIVROOSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-3-40-29(38)19-23-10-13-25(14-11-23)32-30(39)26(18-22-7-5-4-6-8-22)33-28(37)16-12-24-17-21(2)9-15-27(24)36-20-31-34-35-36/h4-17,20,26H,3,18-19H2,1-2H3,(H,32,39)(H,33,37)/b16-12+/t26-/m0/s1.
What are the key properties of ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate?
ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate has a molecular weight of 538.61 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate is sourced from PubChem (CID 89048197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).