(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide

C32H51N9O4 — CID 170936150

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide (PubChem CID 170936150) has the molecular formula C32H51N9O4 and a molecular weight of 625.82 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide
• PubChem CID: 170936150
• Molecular Formula: C32H51N9O4
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.41
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide
• SMILES: C=C[C@](C)(/C=C/c1ccc(OCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1)CCC=C(C)C
• InChI: InChI=1S/C32H51N9O4/c1-5-32(4,17-6-9-22(2)3)18-16-23-12-14-24(15-13-23)45-21-27(42)40-26(11-8-20-39-31(36)37)29(44)41-25(28(33)43)10-7-19-38-30(34)35/h5,9,12-16,18,25-26H,1,6-8,10-11,17,19-21H2,2-4H3,(H2,33,43)(H,40,42)(H,41,44)(H4,34,35,38)(H4,36,37,39)/b18-16+/t25-,26-,32-/m0/s1
• InChIKey: OJINYRGGJBOVRQ-YHCBDSAJSA-N
• XLogP: 1.58
• TPSA: 239.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	7
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide (CID 170936150) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide is C=C[C@](C)(/C=C/c1ccc(OCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc1)CCC=C(C)C.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide?

The InChIKey is OJINYRGGJBOVRQ-YHCBDSAJSA-N. The full InChI is InChI=1S/C32H51N9O4/c1-5-32(4,17-6-9-22(2)3)18-16-23-12-14-24(15-13-23)45-21-27(42)40-26(11-8-20-39-31(36)37)29(44)41-25(28(33)43)10-7-19-38-30(34)35/h5,9,12-16,18,25-26H,1,6-8,10-11,17,19-21H2,2-4H3,(H2,33,43)(H,40,42)(H,41,44)(H4,34,35,38)(H4,36,37,39)/b18-16+/t25-,26-,32-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide?

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide has a molecular weight of 625.82 g/mol, XLogP of 1.58, 21 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide is sourced from PubChem (CID 170936150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).