N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide

C29H32N6O3S — CID 54761837

About N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide

N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide (PubChem CID 54761837) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide
• PubChem CID: 54761837
• Molecular Formula: C29H32N6O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide
• SMILES: CC(C)C[C@H](NC(=O)CNc1nc2ccccc2s1)C(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C29H32N6O3S/c1-18(2)15-24(33-26(36)17-32-29-35-23-9-5-6-10-25(23)39-29)28(38)31-16-19-11-13-20(14-12-19)27(37)34-22-8-4-3-7-21(22)30/h3-14,18,24H,15-17,30H2,1-2H3,(H,31,38)(H,32,35)(H,33,36)(H,34,37)/t24-/m0/s1
• InChIKey: GFFKNJASNHHLLF-DEOSSOPVSA-N
• XLogP: 4.39
• TPSA: 138.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
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 N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide (CID 54761837) is N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide is CC(C)C[C@H](NC(=O)CNc1nc2ccccc2s1)C(=O)NCc1ccc(C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide?

The InChIKey is GFFKNJASNHHLLF-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-18(2)15-24(33-26(36)17-32-29-35-23-9-5-6-10-25(23)39-29)28(38)31-16-19-11-13-20(14-12-19)27(37)34-22-8-4-3-7-21(22)30/h3-14,18,24H,15-17,30H2,1-2H3,(H,31,38)(H,32,35)(H,33,36)(H,34,37)/t24-/m0/s1.

What are the key properties of N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide?

N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide has a molecular weight of 544.68 g/mol, XLogP of 4.39, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[[(2S)-2-[[2-(1,3-benzothiazol-2-ylamino)acetyl]amino]-4-methylpentanoyl]amino]methyl]benzamide is sourced from PubChem (CID 54761837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).