(2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide

C28H46N16O2 — CID 127031559

About (2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 127031559) has the molecular formula C28H46N16O2 and a molecular weight of 638.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 127031559
• Molecular Formula: C28H46N16O2
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.40
• IUPAC Name: (2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide
• SMILES: NC(N)=NCCC[C@H](N)C(=O)NCCCn1cc(-c2cccc(-c3cn(CCCNC(=O)[C@@H](N)CCCN=C(N)N)nn3)c2)nn1
• InChI: InChI=1S/C28H46N16O2/c29-21(8-2-10-37-27(31)32)25(45)35-12-4-14-43-17-23(39-41-43)19-6-1-7-20(16-19)24-18-44(42-40-24)15-5-13-36-26(46)22(30)9-3-11-38-28(33)34/h1,6-7,16-18,21-22H,2-5,8-15,29-30H2,(H,35,45)(H,36,46)(H4,31,32,37)(H4,33,34,38)/t21-,22-/m0/s1
• InChIKey: ZCJRUFYUBFQBSK-VXKWHMMOSA-N
• XLogP: -2.02
• TPSA: 300.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide (CID 127031559) is (2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide is NC(N)=NCCC[C@H](N)C(=O)NCCCn1cc(-c2cccc(-c3cn(CCCNC(=O)[C@@H](N)CCCN=C(N)N)nn3)c2)nn1.

What is the InChIKey of (2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is ZCJRUFYUBFQBSK-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H46N16O2/c29-21(8-2-10-37-27(31)32)25(45)35-12-4-14-43-17-23(39-41-43)19-6-1-7-20(16-19)24-18-44(42-40-24)15-5-13-36-26(46)22(30)9-3-11-38-28(33)34/h1,6-7,16-18,21-22H,2-5,8-15,29-30H2,(H,35,45)(H,36,46)(H4,31,32,37)(H4,33,34,38)/t21-,22-/m0/s1.

What are the key properties of (2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 638.79 g/mol, XLogP of -2.02, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 127031559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).