4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid

C51H68N10O13S — CID 153457327

About 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid

4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid (PubChem CID 153457327) has the molecular formula C51H68N10O13S and a molecular weight of 1061.23 g/mol. Its IUPAC name is 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid.

Molecular Properties

• Compound Name: 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid
• PubChem CID: 153457327
• Molecular Formula: C51H68N10O13S
• Molecular Weight: 1061.23 g/mol
• Exact Mass: 1060.47
• IUPAC Name: 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid
• SMILES: Cc1cc(-c2ccc(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CN3CCN(COC=O)CCN(COC=O)CCN(COC=O)CC3)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)O)ccc(N)c2c1O
• InChI: InChI=1S/C51H68N10O13S/c1-35-26-37(38-10-14-42(36(2)27-38)56-57-43-15-11-39-45(75(69)70)16-12-40(52)47(39)48(43)66)9-13-41(35)55-49(67)44(8-6-7-17-53-50(68)74-51(3,4)5)54-46(65)28-58-18-20-59(29-71-32-62)22-24-61(31-73-34-64)25-23-60(21-19-58)30-72-33-63/h9-16,26-27,32-34,44,66H,6-8,17-25,28-31,52H2,1-5H3,(H,53,68)(H,54,65)(H,55,67)(H,69,70)/b57-56+
• InChIKey: KAIUWALDODCZIE-ZKYIHRRISA-N
• XLogP: 5.14
• TPSA: 296.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1061.23
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid?

The IUPAC name of 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid (CID 153457327) is 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid.

What is the SMILES notation for 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid?

The canonical SMILES for 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid is Cc1cc(-c2ccc(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CN3CCN(COC=O)CCN(COC=O)CCN(COC=O)CC3)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)O)ccc(N)c2c1O.

What is the InChIKey of 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid?

The InChIKey is KAIUWALDODCZIE-ZKYIHRRISA-N. The full InChI is InChI=1S/C51H68N10O13S/c1-35-26-37(38-10-14-42(36(2)27-38)56-57-43-15-11-39-45(75(69)70)16-12-40(52)47(39)48(43)66)9-13-41(35)55-49(67)44(8-6-7-17-53-50(68)74-51(3,4)5)54-46(65)28-58-18-20-59(29-71-32-62)22-24-61(31-73-34-64)25-23-60(21-19-58)30-72-33-63/h9-16,26-27,32-34,44,66H,6-8,17-25,28-31,52H2,1-5H3,(H,53,68)(H,54,65)(H,55,67)(H,69,70)/b57-56+.

What are the key properties of 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid?

4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid has a molecular weight of 1061.23 g/mol, XLogP of 5.14, 23 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-hydroxy-6-[[2-methyl-4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[4,7,10-tris(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]phenyl]phenyl]diazenyl]naphthalene-1-sulfinic acid is sourced from PubChem (CID 153457327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).