(2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide

C24H34N6O5S — CID 70060081

About (2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 70060081) has the molecular formula C24H34N6O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is (2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 70060081
• Molecular Formula: C24H34N6O5S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.23
• IUPAC Name: (2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide
• SMILES: C[C@@H](O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N
• InChI: InChI=1S/C24H34N6O5S/c1-16(31)21(29-36(34,35)19-11-10-17-7-2-3-8-18(17)15-19)23(33)30-14-6-9-20(30)22(32)27-12-4-5-13-28-24(25)26/h2-3,7-8,10-11,15-16,20-21,29,31H,4-6,9,12-14H2,1H3,(H,27,32)(H4,25,26,28)/t16-,20+,21+/m1/s1
• InChIKey: SRPVTEVXPLENHB-CZAAIQMYSA-N
• XLogP: 0.03
• TPSA: 180.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide (CID 70060081) is (2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide is C[C@@H](O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N.

What is the InChIKey of (2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is SRPVTEVXPLENHB-CZAAIQMYSA-N. The full InChI is InChI=1S/C24H34N6O5S/c1-16(31)21(29-36(34,35)19-11-10-17-7-2-3-8-18(17)15-19)23(33)30-14-6-9-20(30)22(32)27-12-4-5-13-28-24(25)26/h2-3,7-8,10-11,15-16,20-21,29,31H,4-6,9,12-14H2,1H3,(H,27,32)(H4,25,26,28)/t16-,20+,21+/m1/s1.

What are the key properties of (2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 0.03, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(diaminomethylideneamino)butyl]-1-[(2S,3R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70060081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).