2-[4-[2-[[(2R)-6-amino-1-[4-[4-[(8-amino-1-hydroxy-5,7-disulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C42H53N9O11S2 — CID 155009330

About 2-[4-[2-[[(2R)-6-amino-1-[4-[4-[(8-amino-1-hydroxy-5,7-disulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[2-[[(2R)-6-amino-1-[4-[4-[(8-amino-1-hydroxy-5,7-disulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 155009330) has the molecular formula C42H53N9O11S2 and a molecular weight of 924.07 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-6-amino-1-[4-[4-[(8-amino-1-hydroxy-5,7-disulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R)-6-amino-1-[4-[4-[(8-amino-1-hydroxy-5,7-disulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• PubChem CID: 155009330
• Molecular Formula: C42H53N9O11S2
• Molecular Weight: 924.07 g/mol
• Exact Mass: 923.33
• IUPAC Name: 2-[4-[2-[[(2R)-6-amino-1-[4-[4-[(8-amino-1-hydroxy-5,7-disulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• SMILES: Cc1cc(-c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)O)cc(S(=O)O)c(N)c2c1O
• InChI: InChI=1S/C42H53N9O11S2/c1-25-19-27(28-7-10-31(26(2)20-28)47-48-32-11-8-29-34(63(59)60)21-35(64(61)62)40(44)39(29)41(32)57)6-9-30(25)46-42(58)33(5-3-4-12-43)45-36(52)22-49-13-15-50(23-37(53)54)17-18-51(16-14-49)24-38(55)56/h6-11,19-21,33,57H,3-5,12-18,22-24,43-44H2,1-2H3,(H,45,52)(H,46,58)(H,53,54)(H,55,56)(H,59,60)(H,61,62)/b48-47+/t33-/m1/s1
• InChIKey: DFPFNFLVWUWZLD-NQHOROOOSA-N
• XLogP: 3.63
• TPSA: 314.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.07
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R)-6-amino-1-[4-[4-[(8-amino-1-hydroxy-5,7-disulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[(2R)-6-amino-1-[4-[4-[(8-amino-1-hydroxy-5,7-disulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 155009330) is 2-[4-[2-[[(2R)-6-amino-1-[4-[4-[(8-amino-1-hydroxy-5,7-disulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[(2R)-6-amino-1-[4-[4-[(8-amino-1-hydroxy-5,7-disulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[(2R)-6-amino-1-[4-[4-[(8-amino-1-hydroxy-5,7-disulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is Cc1cc(-c2ccc(NC(=O)[C@@H](CCCCN)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)O)cc(S(=O)O)c(N)c2c1O.

What is the InChIKey of 2-[4-[2-[[(2R)-6-amino-1-[4-[4-[(8-amino-1-hydroxy-5,7-disulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The InChIKey is DFPFNFLVWUWZLD-NQHOROOOSA-N. The full InChI is InChI=1S/C42H53N9O11S2/c1-25-19-27(28-7-10-31(26(2)20-28)47-48-32-11-8-29-34(63(59)60)21-35(64(61)62)40(44)39(29)41(32)57)6-9-30(25)46-42(58)33(5-3-4-12-43)45-36(52)22-49-13-15-50(23-37(53)54)17-18-51(16-14-49)24-38(55)56/h6-11,19-21,33,57H,3-5,12-18,22-24,43-44H2,1-2H3,(H,45,52)(H,46,58)(H,53,54)(H,55,56)(H,59,60)(H,61,62)/b48-47+/t33-/m1/s1.

What are the key properties of 2-[4-[2-[[(2R)-6-amino-1-[4-[4-[(8-amino-1-hydroxy-5,7-disulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

2-[4-[2-[[(2R)-6-amino-1-[4-[4-[(8-amino-1-hydroxy-5,7-disulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 924.07 g/mol, XLogP of 3.63, 18 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R)-6-amino-1-[4-[4-[(8-amino-1-hydroxy-5,7-disulfinonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 155009330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).