(4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[[3-chloro-2-(sulfoamino)benzoyl]amino]pyrrolidine-2-carboxylic acid;furan-2-ylmethanamine

C30H36ClN5O10S — CID 70465436

About (4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[[3-chloro-2-(sulfoamino)benzoyl]amino]pyrrolidine-2-carboxylic acid;furan-2-ylmethanamine

(4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[[3-chloro-2-(sulfoamino)benzoyl]amino]pyrrolidine-2-carboxylic acid;furan-2-ylmethanamine (PubChem CID 70465436) has the molecular formula C30H36ClN5O10S and a molecular weight of 694.16 g/mol. Its IUPAC name is (4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[[3-chloro-2-(sulfoamino)benzoyl]amino]pyrrolidine-2-carboxylic acid;furan-2-ylmethanamine.

Molecular Properties

• Compound Name: (4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[[3-chloro-2-(sulfoamino)benzoyl]amino]pyrrolidine-2-carboxylic acid;furan-2-ylmethanamine
• PubChem CID: 70465436
• Molecular Formula: C30H36ClN5O10S
• Molecular Weight: 694.16 g/mol
• Exact Mass: 693.19
• IUPAC Name: (4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[[3-chloro-2-(sulfoamino)benzoyl]amino]pyrrolidine-2-carboxylic acid;furan-2-ylmethanamine
• SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)c2cccc(Cl)c2NS(=O)(=O)O)CC1C(=O)O.NCc1ccco1
• InChI: InChI=1S/C25H29ClN4O9S.C5H7NO/c1-14(27-19(24(33)34)11-10-15-6-3-2-4-7-15)23(32)30-13-16(12-20(30)25(35)36)28-22(31)17-8-5-9-18(26)21(17)29-40(37,38)39;6-4-5-2-1-3-7-5/h2-9,14,16,19-20,27,29H,10-13H2,1H3,(H,28,31)(H,33,34)(H,35,36)(H,37,38,39);1-3H,4,6H2/t14-,16-,19-,20?;/m0./s1
• InChIKey: JWAWYKJTCOZFQG-WEEXHIRMSA-N
• XLogP: 2.14
• TPSA: 241.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.16
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[[3-chloro-2-(sulfoamino)benzoyl]amino]pyrrolidine-2-carboxylic acid;furan-2-ylmethanamine?

The IUPAC name of (4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[[3-chloro-2-(sulfoamino)benzoyl]amino]pyrrolidine-2-carboxylic acid;furan-2-ylmethanamine (CID 70465436) is (4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[[3-chloro-2-(sulfoamino)benzoyl]amino]pyrrolidine-2-carboxylic acid;furan-2-ylmethanamine.

What is the SMILES notation for (4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[[3-chloro-2-(sulfoamino)benzoyl]amino]pyrrolidine-2-carboxylic acid;furan-2-ylmethanamine?

The canonical SMILES for (4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[[3-chloro-2-(sulfoamino)benzoyl]amino]pyrrolidine-2-carboxylic acid;furan-2-ylmethanamine is C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)c2cccc(Cl)c2NS(=O)(=O)O)CC1C(=O)O.NCc1ccco1.

What is the InChIKey of (4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[[3-chloro-2-(sulfoamino)benzoyl]amino]pyrrolidine-2-carboxylic acid;furan-2-ylmethanamine?

The InChIKey is JWAWYKJTCOZFQG-WEEXHIRMSA-N. The full InChI is InChI=1S/C25H29ClN4O9S.C5H7NO/c1-14(27-19(24(33)34)11-10-15-6-3-2-4-7-15)23(32)30-13-16(12-20(30)25(35)36)28-22(31)17-8-5-9-18(26)21(17)29-40(37,38)39;6-4-5-2-1-3-7-5/h2-9,14,16,19-20,27,29H,10-13H2,1H3,(H,28,31)(H,33,34)(H,35,36)(H,37,38,39);1-3H,4,6H2/t14-,16-,19-,20?;/m0./s1.

What are the key properties of (4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[[3-chloro-2-(sulfoamino)benzoyl]amino]pyrrolidine-2-carboxylic acid;furan-2-ylmethanamine?

(4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[[3-chloro-2-(sulfoamino)benzoyl]amino]pyrrolidine-2-carboxylic acid;furan-2-ylmethanamine has a molecular weight of 694.16 g/mol, XLogP of 2.14, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-[[3-chloro-2-(sulfoamino)benzoyl]amino]pyrrolidine-2-carboxylic acid;furan-2-ylmethanamine is sourced from PubChem (CID 70465436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).