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

C26H21ClN10O2 — CID 59402039

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

(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(2H-tetrazol-5-yl)phenyl]propanamide (PubChem CID 59402039) 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-(2H-tetrazol-5-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-(2H-tetrazol-5-yl)phenyl]propanamide
• PubChem CID: 59402039
• 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-(2H-tetrazol-5-yl)phenyl]propanamide
• SMILES: O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nn[nH]n2)cc1
• InChI: InChI=1S/C26H21ClN10O2/c27-20-9-12-23(37-16-28-33-36-37)19(15-20)8-13-24(38)30-22(14-17-4-2-1-3-5-17)26(39)29-21-10-6-18(7-11-21)25-31-34-35-32-25/h1-13,15-16,22H,14H2,(H,29,39)(H,30,38)(H,31,32,34,35)/b13-8+/t22-/m0/s1
• InChIKey: YGQQLNQKNAXOKN-SYZXBLONSA-N
• XLogP: 2.88
• TPSA: 156.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.98
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(2H-tetrazol-5-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-(2H-tetrazol-5-yl)phenyl]propanamide (CID 59402039) is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(2H-tetrazol-5-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-(2H-tetrazol-5-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-(2H-tetrazol-5-yl)phenyl]propanamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nn[nH]n2)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-(2H-tetrazol-5-yl)phenyl]propanamide?

The InChIKey is YGQQLNQKNAXOKN-SYZXBLONSA-N. The full InChI is InChI=1S/C26H21ClN10O2/c27-20-9-12-23(37-16-28-33-36-37)19(15-20)8-13-24(38)30-22(14-17-4-2-1-3-5-17)26(39)29-21-10-6-18(7-11-21)25-31-34-35-32-25/h1-13,15-16,22H,14H2,(H,29,39)(H,30,38)(H,31,32,34,35)/b13-8+/t22-/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-(2H-tetrazol-5-yl)phenyl]propanamide?

(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(2H-tetrazol-5-yl)phenyl]propanamide has a molecular weight of 540.98 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-(2H-tetrazol-5-yl)phenyl]propanamide is sourced from PubChem (CID 59402039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).