(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C32H52N10O11 — CID 53491682

About (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53491682) has the molecular formula C32H52N10O11 and a molecular weight of 752.83 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 53491682
• Molecular Formula: C32H52N10O11
• Molecular Weight: 752.83 g/mol
• Exact Mass: 752.38
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C32H52N10O11/c1-16(29(50)42-14-6-10-22(42)31(52)53)37-27(48)21-9-5-13-41(21)30(51)19(8-4-12-36-32(33)34)38-28(49)24(17(2)43)40-26(47)20(15-23(44)45)39-25(46)18-7-3-11-35-18/h16-22,24,35,43H,3-15H2,1-2H3,(H,37,48)(H,38,49)(H,39,46)(H,40,47)(H,44,45)(H,52,53)(H4,33,34,36)/t16-,17+,18-,19-,20-,21-,22-,24-/m0/s1
• InChIKey: QYWUNNKIXBHTBZ-OOZDAXJKSA-N
• XLogP: -4.33
• TPSA: 328.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.83
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 53491682) is (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QYWUNNKIXBHTBZ-OOZDAXJKSA-N. The full InChI is InChI=1S/C32H52N10O11/c1-16(29(50)42-14-6-10-22(42)31(52)53)37-27(48)21-9-5-13-41(21)30(51)19(8-4-12-36-32(33)34)38-28(49)24(17(2)43)40-26(47)20(15-23(44)45)39-25(46)18-7-3-11-35-18/h16-22,24,35,43H,3-15H2,1-2H3,(H,37,48)(H,38,49)(H,39,46)(H,40,47)(H,44,45)(H,52,53)(H4,33,34,36)/t16-,17+,18-,19-,20-,21-,22-,24-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 752.83 g/mol, XLogP of -4.33, 18 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53491682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).