(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide

C25H26ClN7O3 — CID 90809384

About (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide

(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide (PubChem CID 90809384) has the molecular formula C25H26ClN7O3 and a molecular weight of 507.98 g/mol. Its IUPAC name is (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
• PubChem CID: 90809384
• Molecular Formula: C25H26ClN7O3
• Molecular Weight: 507.98 g/mol
• Exact Mass: 507.18
• IUPAC Name: (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
• SMILES: O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O
• InChI: InChI=1S/C25H26ClN7O3/c26-19-10-11-22(33-16-28-31-32-33)18(15-19)9-12-23(34)29-21(14-17-6-2-1-3-7-17)25(36)30-20-8-4-5-13-27-24(20)35/h1-3,6-7,9-12,15-16,20-21H,4-5,8,13-14H2,(H,27,35)(H,29,34)(H,30,36)/t20-,21+/m1/s1
• InChIKey: VJYXYULOUZALKI-RTWAWAEBSA-N
• XLogP: 1.84
• TPSA: 130.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.98
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide (CID 90809384) is (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide is O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC1=O.

What is the InChIKey of (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide?

The InChIKey is VJYXYULOUZALKI-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H26ClN7O3/c26-19-10-11-22(33-16-28-31-32-33)18(15-19)9-12-23(34)29-21(14-17-6-2-1-3-7-17)25(36)30-20-8-4-5-13-27-24(20)35/h1-3,6-7,9-12,15-16,20-21H,4-5,8,13-14H2,(H,27,35)(H,29,34)(H,30,36)/t20-,21+/m1/s1.

What are the key properties of (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide?

(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide has a molecular weight of 507.98 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 90809384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).