(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid

C36H53N11O6 — CID 175742248

About (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid (PubChem CID 175742248) has the molecular formula C36H53N11O6 and a molecular weight of 735.89 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid
• PubChem CID: 175742248
• Molecular Formula: C36H53N11O6
• Molecular Weight: 735.89 g/mol
• Exact Mass: 735.42
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C36H53N11O6/c37-35(38)42-20-8-15-26(44-30(48)25-14-7-19-41-25)31(49)47-29(22-24-12-5-2-6-13-24)33(51)45-27(18-17-23-10-3-1-4-11-23)32(50)46-28(34(52)53)16-9-21-43-36(39)40/h1-6,10-13,25-29,41H,7-9,14-22H2,(H,44,48)(H,45,51)(H,46,50)(H,47,49)(H,52,53)(H4,37,38,42)(H4,39,40,43)/t25-,26-,27-,28-,29-/m0/s1
• InChIKey: QLNSJXHOWGSGJA-ZIUUJSQJSA-N
• XLogP: -1.26
• TPSA: 294.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.89
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

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)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid (CID 175742248) is (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1)C(=O)O.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid?

The InChIKey is QLNSJXHOWGSGJA-ZIUUJSQJSA-N. The full InChI is InChI=1S/C36H53N11O6/c37-35(38)42-20-8-15-26(44-30(48)25-14-7-19-41-25)31(49)47-29(22-24-12-5-2-6-13-24)33(51)45-27(18-17-23-10-3-1-4-11-23)32(50)46-28(34(52)53)16-9-21-43-36(39)40/h1-6,10-13,25-29,41H,7-9,14-22H2,(H,44,48)(H,45,51)(H,46,50)(H,47,49)(H,52,53)(H4,37,38,42)(H4,39,40,43)/t25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid has a molecular weight of 735.89 g/mol, XLogP of -1.26, 22 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 175742248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).