(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-(ethylcarbamoyl)hydrazinyl]hexanamide

C37H51N11O5 — CID 11693378

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-(ethylcarbamoyl)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-(ethylcarbamoyl)hydrazinyl]hexanamide (PubChem CID 11693378) has the molecular formula C37H51N11O5 and a molecular weight of 729.89 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-(ethylcarbamoyl)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-(ethylcarbamoyl)hydrazinyl]hexanamide
• PubChem CID: 11693378
• Molecular Formula: C37H51N11O5
• Molecular Weight: 729.89 g/mol
• Exact Mass: 729.41
• 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-(ethylcarbamoyl)hydrazinyl]hexanamide
• SMILES: CCNC(=O)NNCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@H](CN)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C37H51N11O5/c1-3-40-37(53)48-43-16-10-9-15-31(34(50)45-27(20-38)18-26-21-41-30-14-8-7-13-29(26)30)46-35(51)32(17-25-11-5-4-6-12-25)47-36(52)33(44-24(2)49)19-28-22-39-23-42-28/h4-8,11-14,21-23,27,31-33,41,43H,3,9-10,15-20,38H2,1-2H3,(H,39,42)(H,44,49)(H,45,50)(H,46,51)(H,47,52)(H2,40,48,53)/t27-,31-,32+,33-/m0/s1
• InChIKey: JKIQGTRJTRISBE-PVVDWXEZSA-N
• XLogP: 0.83
• TPSA: 240.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.89
LogP ≤ 5	0.83
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-(ethylcarbamoyl)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-(ethylcarbamoyl)hydrazinyl]hexanamide (CID 11693378) 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-(ethylcarbamoyl)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-(ethylcarbamoyl)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-(ethylcarbamoyl)hydrazinyl]hexanamide is CCNC(=O)NNCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)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-(ethylcarbamoyl)hydrazinyl]hexanamide?

The InChIKey is JKIQGTRJTRISBE-PVVDWXEZSA-N. The full InChI is InChI=1S/C37H51N11O5/c1-3-40-37(53)48-43-16-10-9-15-31(34(50)45-27(20-38)18-26-21-41-30-14-8-7-13-29(26)30)46-35(51)32(17-25-11-5-4-6-12-25)47-36(52)33(44-24(2)49)19-28-22-39-23-42-28/h4-8,11-14,21-23,27,31-33,41,43H,3,9-10,15-20,38H2,1-2H3,(H,39,42)(H,44,49)(H,45,50)(H,46,51)(H,47,52)(H2,40,48,53)/t27-,31-,32+,33-/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-(ethylcarbamoyl)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-(ethylcarbamoyl)hydrazinyl]hexanamide has a molecular weight of 729.89 g/mol, XLogP of 0.83, 21 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-(ethylcarbamoyl)hydrazinyl]hexanamide is sourced from PubChem (CID 11693378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).