(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C23H43N9O6 — CID 175769206

About (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175769206) has the molecular formula C23H43N9O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175769206
• Molecular Formula: C23H43N9O6
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.33
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C23H43N9O6/c1-13(25)18(33)30-16(8-5-11-28-23(26)27)20(35)31-15(7-3-4-10-24)19(34)29-14(2)21(36)32-12-6-9-17(32)22(37)38/h13-17H,3-12,24-25H2,1-2H3,(H,29,34)(H,30,33)(H,31,35)(H,37,38)(H4,26,27,28)/t13-,14-,15-,16-,17-/m0/s1
• InChIKey: ASFCWCHDSDIZQK-WOYTXXSLSA-N
• XLogP: -2.93
• TPSA: 261.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	8
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)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 175769206) is (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ASFCWCHDSDIZQK-WOYTXXSLSA-N. The full InChI is InChI=1S/C23H43N9O6/c1-13(25)18(33)30-16(8-5-11-28-23(26)27)20(35)31-15(7-3-4-10-24)19(34)29-14(2)21(36)32-12-6-9-17(32)22(37)38/h13-17H,3-12,24-25H2,1-2H3,(H,29,34)(H,30,33)(H,31,35)(H,37,38)(H4,26,27,28)/t13-,14-,15-,16-,17-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 541.65 g/mol, XLogP of -2.93, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175769206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).