(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-[(4-propan-2-ylphenyl)carbamoyl]hydrazinyl]hexanamide

C44H57N11O5 — CID 11578701

About (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-[(4-propan-2-ylphenyl)carbamoyl]hydrazinyl]hexanamide

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-[(4-propan-2-ylphenyl)carbamoyl]hydrazinyl]hexanamide (PubChem CID 11578701) has the molecular formula C44H57N11O5 and a molecular weight of 820.01 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-[(4-propan-2-ylphenyl)carbamoyl]hydrazinyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-[(4-propan-2-ylphenyl)carbamoyl]hydrazinyl]hexanamide
• PubChem CID: 11578701
• Molecular Formula: C44H57N11O5
• Molecular Weight: 820.01 g/mol
• Exact Mass: 819.45
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-[(4-propan-2-ylphenyl)carbamoyl]hydrazinyl]hexanamide
• SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNNC(=O)Nc1ccc(C(C)C)cc1)C(=O)N[C@H](CN)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C44H57N11O5/c1-28(2)31-16-18-33(19-17-31)52-44(60)55-49-20-10-9-15-38(41(57)51-34(24-45)22-32-25-47-37-14-8-7-13-36(32)37)53-42(58)39(21-30-11-5-4-6-12-30)54-43(59)40(50-29(3)56)23-35-26-46-27-48-35/h4-8,11-14,16-19,25-28,34,38-40,47,49H,9-10,15,20-24,45H2,1-3H3,(H,46,48)(H,50,56)(H,51,57)(H,53,58)(H,54,59)(H2,52,55,60)/t34-,38-,39+,40-/m0/s1
• InChIKey: DLBPLNSGDKNUEF-WUYSDJIOSA-N
• XLogP: 3.46
• TPSA: 240.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.01
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-[(4-propan-2-ylphenyl)carbamoyl]hydrazinyl]hexanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-[(4-propan-2-ylphenyl)carbamoyl]hydrazinyl]hexanamide (CID 11578701) is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-[(4-propan-2-ylphenyl)carbamoyl]hydrazinyl]hexanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-[(4-propan-2-ylphenyl)carbamoyl]hydrazinyl]hexanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-[(4-propan-2-ylphenyl)carbamoyl]hydrazinyl]hexanamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNNC(=O)Nc1ccc(C(C)C)cc1)C(=O)N[C@H](CN)Cc1c[nH]c2ccccc12.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-[(4-propan-2-ylphenyl)carbamoyl]hydrazinyl]hexanamide?

The InChIKey is DLBPLNSGDKNUEF-WUYSDJIOSA-N. The full InChI is InChI=1S/C44H57N11O5/c1-28(2)31-16-18-33(19-17-31)52-44(60)55-49-20-10-9-15-38(41(57)51-34(24-45)22-32-25-47-37-14-8-7-13-36(32)37)53-42(58)39(21-30-11-5-4-6-12-30)54-43(59)40(50-29(3)56)23-35-26-46-27-48-35/h4-8,11-14,16-19,25-28,34,38-40,47,49H,9-10,15,20-24,45H2,1-3H3,(H,46,48)(H,50,56)(H,51,57)(H,53,58)(H,54,59)(H2,52,55,60)/t34-,38-,39+,40-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-[(4-propan-2-ylphenyl)carbamoyl]hydrazinyl]hexanamide?

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-[(4-propan-2-ylphenyl)carbamoyl]hydrazinyl]hexanamide has a molecular weight of 820.01 g/mol, XLogP of 3.46, 22 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)propan-2-yl]-6-[2-[(4-propan-2-ylphenyl)carbamoyl]hydrazinyl]hexanamide is sourced from PubChem (CID 11578701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).