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

C26H23ClN8O3 — CID 59402128

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

(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-phenylpropanamide (PubChem CID 59402128) has the molecular formula C26H23ClN8O3 and a molecular weight of 530.98 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-phenylpropanamide
• PubChem CID: 59402128
• Molecular Formula: C26H23ClN8O3
• Molecular Weight: 530.98 g/mol
• Exact Mass: 530.16
• IUPAC Name: (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-phenylpropanamide
• SMILES: NC(=NO)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C26H23ClN8O3/c27-20-9-12-23(35-16-29-33-34-35)19(15-20)8-13-24(36)31-22(14-17-4-2-1-3-5-17)26(37)30-21-10-6-18(7-11-21)25(28)32-38/h1-13,15-16,22,38H,14H2,(H2,28,32)(H,30,37)(H,31,36)/b13-8+/t22-/m0/s1
• InChIKey: XQVAWEXAPGHRKJ-SYZXBLONSA-N
• XLogP: 2.79
• TPSA: 160.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.98
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-phenylpropanamide (CID 59402128) is (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-phenylpropanamide is NC(=NO)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

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

The InChIKey is XQVAWEXAPGHRKJ-SYZXBLONSA-N. The full InChI is InChI=1S/C26H23ClN8O3/c27-20-9-12-23(35-16-29-33-34-35)19(15-20)8-13-24(36)31-22(14-17-4-2-1-3-5-17)26(37)30-21-10-6-18(7-11-21)25(28)32-38/h1-13,15-16,22,38H,14H2,(H2,28,32)(H,30,37)(H,31,36)/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]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-phenylpropanamide?

(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-phenylpropanamide has a molecular weight of 530.98 g/mol, XLogP of 2.79, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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]-N-[4-(N'-hydroxycarbamimidoyl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 59402128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).