(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride

C36H44Cl2N10O3 — CID 164618334

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride (PubChem CID 164618334) has the molecular formula C36H44Cl2N10O3 and a molecular weight of 735.72 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride
• PubChem CID: 164618334
• Molecular Formula: C36H44Cl2N10O3
• Molecular Weight: 735.72 g/mol
• Exact Mass: 734.30
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride
• SMILES: Cl.Cl.NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc(-c2ccccc2)[nH]1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C36H42N10O3.2ClH/c37-28(19-26-22-42-32(44-26)24-12-5-2-6-13-24)33(47)46-31(18-25-21-41-29-15-8-7-14-27(25)29)35(49)45-30(16-9-17-40-36(38)39)34(48)43-20-23-10-3-1-4-11-23;;/h1-8,10-15,21-22,28,30-31,41H,9,16-20,37H2,(H,42,44)(H,43,48)(H,45,49)(H,46,47)(H4,38,39,40);2*1H/t28-,30-,31-;;/m0../s1
• InChIKey: HUIWIJOCIRNZDQ-UFHBTBMBSA-N
• XLogP: 2.85
• TPSA: 222.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.72
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride (CID 164618334) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride is Cl.Cl.NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc(-c2ccccc2)[nH]1)C(=O)NCc1ccccc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride?

The InChIKey is HUIWIJOCIRNZDQ-UFHBTBMBSA-N. The full InChI is InChI=1S/C36H42N10O3.2ClH/c37-28(19-26-22-42-32(44-26)24-12-5-2-6-13-24)33(47)46-31(18-25-21-41-29-15-8-7-14-27(25)29)35(49)45-30(16-9-17-40-36(38)39)34(48)43-20-23-10-3-1-4-11-23;;/h1-8,10-15,21-22,28,30-31,41H,9,16-20,37H2,(H,42,44)(H,43,48)(H,45,49)(H,46,47)(H4,38,39,40);2*1H/t28-,30-,31-;;/m0../s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride?

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride has a molecular weight of 735.72 g/mol, XLogP of 2.85, 16 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-benzyl-5-(diaminomethylideneamino)pentanamide;dihydrochloride is sourced from PubChem (CID 164618334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).