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

C30H39Cl2N9O4 — CID 164618714

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

methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride (PubChem CID 164618714) has the molecular formula C30H39Cl2N9O4 and a molecular weight of 660.61 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride
• PubChem CID: 164618714
• Molecular Formula: C30H39Cl2N9O4
• Molecular Weight: 660.61 g/mol
• Exact Mass: 659.25
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride
• SMILES: COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc(-c2ccccc2)[nH]1.Cl.Cl
• InChI: InChI=1S/C30H37N9O4.2ClH/c1-43-29(42)24(12-7-13-34-30(32)33)38-28(41)25(14-19-16-35-23-11-6-5-10-21(19)23)39-27(40)22(31)15-20-17-36-26(37-20)18-8-3-2-4-9-18;;/h2-6,8-11,16-17,22,24-25,35H,7,12-15,31H2,1H3,(H,36,37)(H,38,41)(H,39,40)(H4,32,33,34);2*1H/t22-,24-,25-;;/m0../s1
• InChIKey: HAYSEPRHEZPFOS-JELFJDDXSA-N
• XLogP: 1.71
• TPSA: 219.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.61
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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 methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride (CID 164618714) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride.

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

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

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

The InChIKey is HAYSEPRHEZPFOS-JELFJDDXSA-N. The full InChI is InChI=1S/C30H37N9O4.2ClH/c1-43-29(42)24(12-7-13-34-30(32)33)38-28(41)25(14-19-16-35-23-11-6-5-10-21(19)23)39-27(40)22(31)15-20-17-36-26(37-20)18-8-3-2-4-9-18;;/h2-6,8-11,16-17,22,24-25,35H,7,12-15,31H2,1H3,(H,36,37)(H,38,41)(H,39,40)(H4,32,33,34);2*1H/t22-,24-,25-;;/m0../s1.

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

methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride has a molecular weight of 660.61 g/mol, XLogP of 1.71, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-phenyl-1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride is sourced from PubChem (CID 164618714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).