(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(2,3-dichlorophenyl)-3-oxopropan-2-yl]hexanamide

C26H30Cl2N4O3 — CID 173261730

About (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(2,3-dichlorophenyl)-3-oxopropan-2-yl]hexanamide

(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(2,3-dichlorophenyl)-3-oxopropan-2-yl]hexanamide (PubChem CID 173261730) has the molecular formula C26H30Cl2N4O3 and a molecular weight of 517.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(2,3-dichlorophenyl)-3-oxopropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(2,3-dichlorophenyl)-3-oxopropan-2-yl]hexanamide
• PubChem CID: 173261730
• Molecular Formula: C26H30Cl2N4O3
• Molecular Weight: 517.46 g/mol
• Exact Mass: 516.17
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(2,3-dichlorophenyl)-3-oxopropan-2-yl]hexanamide
• SMILES: CCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C=O)Cc1cccc(Cl)c1Cl
• InChI: InChI=1S/C26H30Cl2N4O3/c1-2-3-10-23(26(35)31-18(15-33)12-16-7-6-9-20(27)24(16)28)32-25(34)21(29)13-17-14-30-22-11-5-4-8-19(17)22/h4-9,11,14-15,18,21,23,30H,2-3,10,12-13,29H2,1H3,(H,31,35)(H,32,34)/t18-,21-,23-/m0/s1
• InChIKey: HJTFYIIYHBHZKF-HARLFGEKSA-N
• XLogP: 3.95
• TPSA: 117.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(2,3-dichlorophenyl)-3-oxopropan-2-yl]hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(2,3-dichlorophenyl)-3-oxopropan-2-yl]hexanamide (CID 173261730) is (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(2,3-dichlorophenyl)-3-oxopropan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(2,3-dichlorophenyl)-3-oxopropan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(2,3-dichlorophenyl)-3-oxopropan-2-yl]hexanamide is CCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C=O)Cc1cccc(Cl)c1Cl.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(2,3-dichlorophenyl)-3-oxopropan-2-yl]hexanamide?

The InChIKey is HJTFYIIYHBHZKF-HARLFGEKSA-N. The full InChI is InChI=1S/C26H30Cl2N4O3/c1-2-3-10-23(26(35)31-18(15-33)12-16-7-6-9-20(27)24(16)28)32-25(34)21(29)13-17-14-30-22-11-5-4-8-19(17)22/h4-9,11,14-15,18,21,23,30H,2-3,10,12-13,29H2,1H3,(H,31,35)(H,32,34)/t18-,21-,23-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(2,3-dichlorophenyl)-3-oxopropan-2-yl]hexanamide?

(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(2,3-dichlorophenyl)-3-oxopropan-2-yl]hexanamide has a molecular weight of 517.46 g/mol, XLogP of 3.95, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(2,3-dichlorophenyl)-3-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 173261730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).