(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide

C30H39N9O2 — CID 11827812

About (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide

(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide (PubChem CID 11827812) has the molecular formula C30H39N9O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
• PubChem CID: 11827812
• Molecular Formula: C30H39N9O2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.32
• IUPAC Name: (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
• SMILES: N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCCNCCNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1
• InChI: InChI=1S/C30H39N9O2/c31-27(15-25-19-38(21-36-25)17-23-7-3-1-4-8-23)29(40)34-13-11-33-12-14-35-30(41)28(32)16-26-20-39(22-37-26)18-24-9-5-2-6-10-24/h1-10,19-22,27-28,33H,11-18,31-32H2,(H,34,40)(H,35,41)/t27-,28-/m0/s1
• InChIKey: IWKJDSFWWCOIKP-NSOVKSMOSA-N
• XLogP: 0.44
• TPSA: 157.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide?

The IUPAC name of (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide (CID 11827812) is (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide.

What is the SMILES notation for (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide?

The canonical SMILES for (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide is N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)NCCNCCNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.

What is the InChIKey of (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide?

The InChIKey is IWKJDSFWWCOIKP-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H39N9O2/c31-27(15-25-19-38(21-36-25)17-23-7-3-1-4-8-23)29(40)34-13-11-33-12-14-35-30(41)28(32)16-26-20-39(22-37-26)18-24-9-5-2-6-10-24/h1-10,19-22,27-28,33H,11-18,31-32H2,(H,34,40)(H,35,41)/t27-,28-/m0/s1.

What are the key properties of (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide?

(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide has a molecular weight of 557.70 g/mol, XLogP of 0.44, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide is sourced from PubChem (CID 11827812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).