bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde

C31H56Cl2N12O9 — CID 174387198

About bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde

bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde (PubChem CID 174387198) has the molecular formula C31H56Cl2N12O9 and a molecular weight of 811.77 g/mol. Its IUPAC name is bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde.

Molecular Properties

• Compound Name: bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde
• PubChem CID: 174387198
• Molecular Formula: C31H56Cl2N12O9
• Molecular Weight: 811.77 g/mol
• Exact Mass: 810.37
• IUPAC Name: bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde
• SMILES: C=O.C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)OCCl.C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)OCCl
• InChI: InChI=1S/2C15H27ClN6O4.CH2O/c2*1-9(17)13(24)22-7-3-5-11(22)12(23)21-10(14(25)26-8-16)4-2-6-20-15(18)19;1-2/h2*9-11H,2-8,17H2,1H3,(H,21,23)(H4,18,19,20);1H2/t2*9-,10-,11-;/m00./s1
• InChIKey: VVASKFBCEOBUPU-LBGGCWCGSA-N
• XLogP: -2.98
• TPSA: 349.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.77
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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 bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde?

The IUPAC name of bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde (CID 174387198) is bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde.

What is the SMILES notation for bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde?

The canonical SMILES for bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde is C=O.C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)OCCl.C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)OCCl.

What is the InChIKey of bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde?

The InChIKey is VVASKFBCEOBUPU-LBGGCWCGSA-N. The full InChI is InChI=1S/2C15H27ClN6O4.CH2O/c2*1-9(17)13(24)22-7-3-5-11(22)12(23)21-10(14(25)26-8-16)4-2-6-20-15(18)19;1-2/h2*9-11H,2-8,17H2,1H3,(H,21,23)(H4,18,19,20);1H2/t2*9-,10-,11-;/m00./s1.

What are the key properties of bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde?

bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde has a molecular weight of 811.77 g/mol, XLogP of -2.98, 18 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(chloromethyl (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoate);formaldehyde is sourced from PubChem (CID 174387198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).