(2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid

C26H22N4O5S — CID 89441376

About (2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid

(2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid (PubChem CID 89441376) has the molecular formula C26H22N4O5S and a molecular weight of 502.55 g/mol. Its IUPAC name is (2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid
• PubChem CID: 89441376
• Molecular Formula: C26H22N4O5S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.13
• IUPAC Name: (2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid
• SMILES: Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc([C@H](NC(=O)OCc2cccnc2)C(=O)O)cc1
• InChI: InChI=1S/C26H22N4O5S/c27-20-10-9-19(22-4-2-12-36-22)13-21(20)29-24(31)18-7-5-17(6-8-18)23(25(32)33)30-26(34)35-15-16-3-1-11-28-14-16/h1-14,23H,15,27H2,(H,29,31)(H,30,34)(H,32,33)/t23-/m0/s1
• InChIKey: PKMHPZXBTQFFAH-QHCPKHFHSA-N
• XLogP: 4.70
• TPSA: 143.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid?

The IUPAC name of (2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid (CID 89441376) is (2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid.

What is the SMILES notation for (2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid?

The canonical SMILES for (2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc([C@H](NC(=O)OCc2cccnc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid?

The InChIKey is PKMHPZXBTQFFAH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22N4O5S/c27-20-10-9-19(22-4-2-12-36-22)13-21(20)29-24(31)18-7-5-17(6-8-18)23(25(32)33)30-26(34)35-15-16-3-1-11-28-14-16/h1-14,23H,15,27H2,(H,29,31)(H,30,34)(H,32,33)/t23-/m0/s1.

What are the key properties of (2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid?

(2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid has a molecular weight of 502.55 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(pyridin-3-ylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 89441376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).