(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(2-diazohydrazinyl)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid

C23H44N14O6S — CID 175797098

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(2-diazohydrazinyl)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(2-diazohydrazinyl)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175797098) has the molecular formula C23H44N14O6S and a molecular weight of 644.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(2-diazohydrazinyl)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(2-diazohydrazinyl)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 175797098
• Molecular Formula: C23H44N14O6S
• Molecular Weight: 644.76 g/mol
• Exact Mass: 644.33
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(2-diazohydrazinyl)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(=O)N[C@@H](CCCCNN=[N+]=[N-])C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CS)C(=O)O
• InChI: InChI=1S/C23H44N14O6S/c1-13(38)32-14(6-2-3-11-31-37-36-28)18(39)33-15(7-4-9-29-22(24)25)19(40)34-16(8-5-10-30-23(26)27)20(41)35-17(12-44)21(42)43/h14-17,31,44H,2-12H2,1H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,42,43)(H4,24,25,29)(H4,26,27,30)/t14-,15-,16-,17+/m0/s1
• InChIKey: HDHFJJDWEUIFII-LUKYLMHMSA-N
• XLogP: -2.95
• TPSA: 343.29 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.76
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(2-diazohydrazinyl)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(2-diazohydrazinyl)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid (CID 175797098) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(2-diazohydrazinyl)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(2-diazohydrazinyl)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(2-diazohydrazinyl)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid is CC(=O)N[C@@H](CCCCNN=[N+]=[N-])C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CS)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(2-diazohydrazinyl)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is HDHFJJDWEUIFII-LUKYLMHMSA-N. The full InChI is InChI=1S/C23H44N14O6S/c1-13(38)32-14(6-2-3-11-31-37-36-28)18(39)33-15(7-4-9-29-22(24)25)19(40)34-16(8-5-10-30-23(26)27)20(41)35-17(12-44)21(42)43/h14-17,31,44H,2-12H2,1H3,(H,32,38)(H,33,39)(H,34,40)(H,35,41)(H,42,43)(H4,24,25,29)(H4,26,27,30)/t14-,15-,16-,17+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(2-diazohydrazinyl)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(2-diazohydrazinyl)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 644.76 g/mol, XLogP of -2.95, 23 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(2-diazohydrazinyl)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175797098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).