2-[[(2R)-2-[(4-amino-3,5-dichlorophenyl)methyl-(naphthalene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

C26H28Cl2N6O4 — CID 54408344

About 2-[[(2R)-2-[(4-amino-3,5-dichlorophenyl)methyl-(naphthalene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid

2-[[(2R)-2-[(4-amino-3,5-dichlorophenyl)methyl-(naphthalene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (PubChem CID 54408344) has the molecular formula C26H28Cl2N6O4 and a molecular weight of 559.45 g/mol. Its IUPAC name is 2-[[(2R)-2-[(4-amino-3,5-dichlorophenyl)methyl-(naphthalene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(4-amino-3,5-dichlorophenyl)methyl-(naphthalene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• PubChem CID: 54408344
• Molecular Formula: C26H28Cl2N6O4
• Molecular Weight: 559.45 g/mol
• Exact Mass: 558.15
• IUPAC Name: 2-[[(2R)-2-[(4-amino-3,5-dichlorophenyl)methyl-(naphthalene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
• SMILES: NC(N)=NCCC[C@H](C(=O)NCC(=O)O)N(Cc1cc(Cl)c(N)c(Cl)c1)C(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C26H28Cl2N6O4/c27-19-10-15(11-20(28)23(19)29)14-34(25(38)18-8-7-16-4-1-2-5-17(16)12-18)21(6-3-9-32-26(30)31)24(37)33-13-22(35)36/h1-2,4-5,7-8,10-12,21H,3,6,9,13-14,29H2,(H,33,37)(H,35,36)(H4,30,31,32)/t21-/m1/s1
• InChIKey: VSINNGYSQZXKKC-OAQYLSRUSA-N
• XLogP: 2.99
• TPSA: 177.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.45
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 2-[[(2R)-2-[(4-amino-3,5-dichlorophenyl)methyl-(naphthalene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-2-[(4-amino-3,5-dichlorophenyl)methyl-(naphthalene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid (CID 54408344) is 2-[[(2R)-2-[(4-amino-3,5-dichlorophenyl)methyl-(naphthalene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-2-[(4-amino-3,5-dichlorophenyl)methyl-(naphthalene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-2-[(4-amino-3,5-dichlorophenyl)methyl-(naphthalene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is NC(N)=NCCC[C@H](C(=O)NCC(=O)O)N(Cc1cc(Cl)c(N)c(Cl)c1)C(=O)c1ccc2ccccc2c1.

What is the InChIKey of 2-[[(2R)-2-[(4-amino-3,5-dichlorophenyl)methyl-(naphthalene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

The InChIKey is VSINNGYSQZXKKC-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28Cl2N6O4/c27-19-10-15(11-20(28)23(19)29)14-34(25(38)18-8-7-16-4-1-2-5-17(16)12-18)21(6-3-9-32-26(30)31)24(37)33-13-22(35)36/h1-2,4-5,7-8,10-12,21H,3,6,9,13-14,29H2,(H,33,37)(H,35,36)(H4,30,31,32)/t21-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(4-amino-3,5-dichlorophenyl)methyl-(naphthalene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid?

2-[[(2R)-2-[(4-amino-3,5-dichlorophenyl)methyl-(naphthalene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid has a molecular weight of 559.45 g/mol, XLogP of 2.99, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(4-amino-3,5-dichlorophenyl)methyl-(naphthalene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 54408344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).