(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(tetrazol-1-yl)phenyl]propanamide

C26H21ClN10O2 — CID 59402125

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

(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(tetrazol-1-yl)phenyl]propanamide (PubChem CID 59402125) has the molecular formula C26H21ClN10O2 and a molecular weight of 540.98 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(tetrazol-1-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(tetrazol-1-yl)phenyl]propanamide
• PubChem CID: 59402125
• Molecular Formula: C26H21ClN10O2
• Molecular Weight: 540.98 g/mol
• Exact Mass: 540.15
• IUPAC Name: (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(tetrazol-1-yl)phenyl]propanamide
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-n2cnnn2)cc1
• InChI: InChI=1S/C26H21ClN10O2/c27-20-7-12-24(37-17-29-33-35-37)19(15-20)6-13-25(38)31-23(14-18-4-2-1-3-5-18)26(39)30-21-8-10-22(11-9-21)36-16-28-32-34-36/h1-13,15-17,23H,14H2,(H,30,39)(H,31,38)/b13-6+/t23-/m0/s1
• InChIKey: JETYKMQJWVKTJR-APYIBEOOSA-N
• XLogP: 2.67
• TPSA: 145.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.98
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(tetrazol-1-yl)phenyl]propanamide (CID 59402125) is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(tetrazol-1-yl)phenyl]propanamide.

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

The canonical SMILES for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(tetrazol-1-yl)phenyl]propanamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-n2cnnn2)cc1.

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

The InChIKey is JETYKMQJWVKTJR-APYIBEOOSA-N. The full InChI is InChI=1S/C26H21ClN10O2/c27-20-7-12-24(37-17-29-33-35-37)19(15-20)6-13-25(38)31-23(14-18-4-2-1-3-5-18)26(39)30-21-8-10-22(11-9-21)36-16-28-32-34-36/h1-13,15-17,23H,14H2,(H,30,39)(H,31,38)/b13-6+/t23-/m0/s1.

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

(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(tetrazol-1-yl)phenyl]propanamide has a molecular weight of 540.98 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(tetrazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 59402125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).