(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

C34H57N13O8 — CID 71413348

About (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71413348) has the molecular formula C34H57N13O8 and a molecular weight of 775.91 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 71413348
• Molecular Formula: C34H57N13O8
• Molecular Weight: 775.91 g/mol
• Exact Mass: 775.45
• IUPAC Name: (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C34H57N13O8/c35-33(36)40-14-1-7-20(43-29(51)24-11-5-17-46(24)30(52)21-8-2-13-39-21)27(49)42-19-26(48)45-16-4-10-23(45)28(50)44-22(9-3-15-41-34(37)38)31(53)47-18-6-12-25(47)32(54)55/h20-25,39H,1-19H2,(H,42,49)(H,43,51)(H,44,50)(H,54,55)(H4,35,36,40)(H4,37,38,41)/t20-,21-,22-,23-,24-,25-/m0/s1
• InChIKey: FRPWCKKLMZGYDI-OOPVGHQCSA-N
• XLogP: -4.01
• TPSA: 326.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.91
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	9
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)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 71413348) is (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is FRPWCKKLMZGYDI-OOPVGHQCSA-N. The full InChI is InChI=1S/C34H57N13O8/c35-33(36)40-14-1-7-20(43-29(51)24-11-5-17-46(24)30(52)21-8-2-13-39-21)27(49)42-19-26(48)45-16-4-10-23(45)28(50)44-22(9-3-15-41-34(37)38)31(53)47-18-6-12-25(47)32(54)55/h20-25,39H,1-19H2,(H,42,49)(H,43,51)(H,44,50)(H,54,55)(H4,35,36,40)(H4,37,38,41)/t20-,21-,22-,23-,24-,25-/m0/s1.

What are the key properties of (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 775.91 g/mol, XLogP of -4.01, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71413348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).