diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate

C31H32ClN7O4 — CID 25167020

About diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate

diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate (PubChem CID 25167020) has the molecular formula C31H32ClN7O4 and a molecular weight of 602.10 g/mol. Its IUPAC name is diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

• Compound Name: diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate
• PubChem CID: 25167020
• Molecular Formula: C31H32ClN7O4
• Molecular Weight: 602.10 g/mol
• Exact Mass: 601.22
• IUPAC Name: diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate
• SMILES: CCN(CC)COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C31H32ClN7O4/c1-3-38(4-2)21-43-31(42)23-10-14-26(15-11-23)34-30(41)27(18-22-8-6-5-7-9-22)35-29(40)17-12-24-19-25(32)13-16-28(24)39-20-33-36-37-39/h5-17,19-20,27H,3-4,18,21H2,1-2H3,(H,34,41)(H,35,40)/b17-12+/t27-/m0/s1
• InChIKey: HKCNSKNQCCAENC-YWCPMHMZSA-N
• XLogP: 4.15
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.10
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate?

The IUPAC name of diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate (CID 25167020) is diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate.

What is the SMILES notation for diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate?

The canonical SMILES for diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate is CCN(CC)COC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate?

The InChIKey is HKCNSKNQCCAENC-YWCPMHMZSA-N. The full InChI is InChI=1S/C31H32ClN7O4/c1-3-38(4-2)21-43-31(42)23-10-14-26(15-11-23)34-30(41)27(18-22-8-6-5-7-9-22)35-29(40)17-12-24-19-25(32)13-16-28(24)39-20-33-36-37-39/h5-17,19-20,27H,3-4,18,21H2,1-2H3,(H,34,41)(H,35,40)/b17-12+/t27-/m0/s1.

What are the key properties of diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate?

diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate has a molecular weight of 602.10 g/mol, XLogP of 4.15, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethylaminomethyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 25167020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).