1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea

C26H27N5O5S — CID 155168534

About 1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea

1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea (PubChem CID 155168534) has the molecular formula C26H27N5O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is 1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea
• PubChem CID: 155168534
• Molecular Formula: C26H27N5O5S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.17
• IUPAC Name: 1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)NNC(=O)[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C26H27N5O5S/c1-17-7-13-21(14-8-17)37(34,35)31-24(15-18-16-27-23-6-4-3-5-22(18)23)25(32)29-30-26(33)28-19-9-11-20(36-2)12-10-19/h3-14,16,24,27,31H,15H2,1-2H3,(H,29,32)(H2,28,30,33)/t24-/m0/s1
• InChIKey: KUSZKBOAJPXHTG-DEOSSOPVSA-N
• XLogP: 3.23
• TPSA: 141.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea (CID 155168534) is 1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NNC(=O)[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of 1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea?

The InChIKey is KUSZKBOAJPXHTG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27N5O5S/c1-17-7-13-21(14-8-17)37(34,35)31-24(15-18-16-27-23-6-4-3-5-22(18)23)25(32)29-30-26(33)28-19-9-11-20(36-2)12-10-19/h3-14,16,24,27,31H,15H2,1-2H3,(H,29,32)(H2,28,30,33)/t24-/m0/s1.

What are the key properties of 1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea?

1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea has a molecular weight of 521.60 g/mol, XLogP of 3.23, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 155168534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).