(2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one

C23H34Cl2N6O5 — CID 87216305

About (2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one

(2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one (PubChem CID 87216305) has the molecular formula C23H34Cl2N6O5 and a molecular weight of 545.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one
• PubChem CID: 87216305
• Molecular Formula: C23H34Cl2N6O5
• Molecular Weight: 545.47 g/mol
• Exact Mass: 544.20
• IUPAC Name: (2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)O.O=C(CCl)CCl
• InChI: InChI=1S/C20H30N6O4.C3H4Cl2O/c21-14(12-13-6-2-1-3-7-13)18(28)26-11-5-9-16(26)17(27)25-15(19(29)30)8-4-10-24-20(22)23;4-1-3(6)2-5/h1-3,6-7,14-16H,4-5,8-12,21H2,(H,25,27)(H,29,30)(H4,22,23,24);1-2H2/t14?,15-,16-;/m0./s1
• InChIKey: QKYYGARSIQJMPN-CTIJFNHYSA-N
• XLogP: 0.20
• TPSA: 194.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	0.20
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': 'alkyl_halide', '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)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one?

The IUPAC name of (2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one (CID 87216305) is (2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one.

What is the SMILES notation for (2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one?

The canonical SMILES for (2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)O.O=C(CCl)CCl.

What is the InChIKey of (2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one?

The InChIKey is QKYYGARSIQJMPN-CTIJFNHYSA-N. The full InChI is InChI=1S/C20H30N6O4.C3H4Cl2O/c21-14(12-13-6-2-1-3-7-13)18(28)26-11-5-9-16(26)17(27)25-15(19(29)30)8-4-10-24-20(22)23;4-1-3(6)2-5/h1-3,6-7,14-16H,4-5,8-12,21H2,(H,25,27)(H,29,30)(H4,22,23,24);1-2H2/t14?,15-,16-;/m0./s1.

What are the key properties of (2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one?

(2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one has a molecular weight of 545.47 g/mol, XLogP of 0.20, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid;1,3-dichloropropan-2-one is sourced from PubChem (CID 87216305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).