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

C37H44ClN7O4 — CID 59402238

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

3-(dibutylamino)propyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate (PubChem CID 59402238) has the molecular formula C37H44ClN7O4 and a molecular weight of 686.26 g/mol. Its IUPAC name is 3-(dibutylamino)propyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

• Compound Name: 3-(dibutylamino)propyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate
• PubChem CID: 59402238
• Molecular Formula: C37H44ClN7O4
• Molecular Weight: 686.26 g/mol
• Exact Mass: 685.31
• IUPAC Name: 3-(dibutylamino)propyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate
• SMILES: CCCCN(CCCC)CCCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C37H44ClN7O4/c1-3-5-21-44(22-6-4-2)23-10-24-49-37(48)29-13-17-32(18-14-29)40-36(47)33(25-28-11-8-7-9-12-28)41-35(46)20-15-30-26-31(38)16-19-34(30)45-27-39-42-43-45/h7-9,11-20,26-27,33H,3-6,10,21-25H2,1-2H3,(H,40,47)(H,41,46)/b20-15+/t33-/m0/s1
• InChIKey: YCESVJBRSMFUQB-FONQCXKLSA-N
• XLogP: 6.14
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.26
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(dibutylamino)propyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate (CID 59402238) is 3-(dibutylamino)propyl 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 3-(dibutylamino)propyl 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzoate?

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

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

The InChIKey is YCESVJBRSMFUQB-FONQCXKLSA-N. The full InChI is InChI=1S/C37H44ClN7O4/c1-3-5-21-44(22-6-4-2)23-10-24-49-37(48)29-13-17-32(18-14-29)40-36(47)33(25-28-11-8-7-9-12-28)41-35(46)20-15-30-26-31(38)16-19-34(30)45-27-39-42-43-45/h7-9,11-20,26-27,33H,3-6,10,21-25H2,1-2H3,(H,40,47)(H,41,46)/b20-15+/t33-/m0/s1.

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

3-(dibutylamino)propyl 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 686.26 g/mol, XLogP of 6.14, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dibutylamino)propyl 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 59402238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).