(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid

C25H44N10O9 — CID 10211364

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 10211364) has the molecular formula C25H44N10O9 and a molecular weight of 628.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid
• PubChem CID: 10211364
• Molecular Formula: C25H44N10O9
• Molecular Weight: 628.69 g/mol
• Exact Mass: 628.33
• IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C25H44N10O9/c1-12(31-18(37)10-30-21(40)17(11-36)35-22(41)15-6-4-8-28-15)19(38)32-13(2)20(39)34-16(7-5-9-29-25(26)27)23(42)33-14(3)24(43)44/h12-17,28,36H,4-11H2,1-3H3,(H,30,40)(H,31,37)(H,32,38)(H,33,42)(H,34,39)(H,35,41)(H,43,44)(H4,26,27,29)/t12-,13-,14-,15-,16-,17-/m0/s1
• InChIKey: DSJWFWDCNJFOPN-UYLCUJDWSA-N
• XLogP: -5.53
• TPSA: 308.56 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.69
LogP ≤ 5	-5.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid (CID 10211364) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid?

The InChIKey is DSJWFWDCNJFOPN-UYLCUJDWSA-N. The full InChI is InChI=1S/C25H44N10O9/c1-12(31-18(37)10-30-21(40)17(11-36)35-22(41)15-6-4-8-28-15)19(38)32-13(2)20(39)34-16(7-5-9-29-25(26)27)23(42)33-14(3)24(43)44/h12-17,28,36H,4-11H2,1-3H3,(H,30,40)(H,31,37)(H,32,38)(H,33,42)(H,34,39)(H,35,41)(H,43,44)(H4,26,27,29)/t12-,13-,14-,15-,16-,17-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 628.69 g/mol, XLogP of -5.53, 18 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 10211364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).