(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

C28H44N8O6 — CID 11642788

About (2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 11642788) has the molecular formula C28H44N8O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 11642788
• Molecular Formula: C28H44N8O6
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.34
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C28H44N8O6/c1-16(2)22(27(41)42)36-23(37)17(3)33-25(39)20(12-8-14-32-28(29)30)34-26(40)21(15-18-9-5-4-6-10-18)35-24(38)19-11-7-13-31-19/h4-6,9-10,16-17,19-22,31H,7-8,11-15H2,1-3H3,(H,33,39)(H,34,40)(H,35,38)(H,36,37)(H,41,42)(H4,29,30,32)/t17-,19-,20-,21-,22-/m0/s1
• InChIKey: NDBWGXFSZHFBHH-ZONLJJFTSA-N
• XLogP: -1.27
• TPSA: 230.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	8
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 (2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 11642788) is (2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)O.

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

The InChIKey is NDBWGXFSZHFBHH-ZONLJJFTSA-N. The full InChI is InChI=1S/C28H44N8O6/c1-16(2)22(27(41)42)36-23(37)17(3)33-25(39)20(12-8-14-32-28(29)30)34-26(40)21(15-18-9-5-4-6-10-18)35-24(38)19-11-7-13-31-19/h4-6,9-10,16-17,19-22,31H,7-8,11-15H2,1-3H3,(H,33,39)(H,34,40)(H,35,38)(H,36,37)(H,41,42)(H4,29,30,32)/t17-,19-,20-,21-,22-/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 588.71 g/mol, XLogP of -1.27, 16 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11642788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).