2-[[4-[2-[[4-(carboxymethylamino)-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]acetic acid

C70H50N16O28S6 — CID 121389182

About 2-[[4-[2-[[4-(carboxymethylamino)-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]acetic acid

2-[[4-[2-[[4-(carboxymethylamino)-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]acetic acid (PubChem CID 121389182) has the molecular formula C70H50N16O28S6 and a molecular weight of 1755.66 g/mol. Its IUPAC name is 2-[[4-[2-[[4-(carboxymethylamino)-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[[4-(carboxymethylamino)-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]acetic acid
• PubChem CID: 121389182
• Molecular Formula: C70H50N16O28S6
• Molecular Weight: 1755.66 g/mol
• Exact Mass: 1754.13
• IUPAC Name: 2-[[4-[2-[[4-(carboxymethylamino)-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]acetic acid
• SMILES: O=C(O)CNc1nc(NCCNc2nc(NCC(=O)O)nc(Nc3cc(Nc4ccc5[nH]c(=O)c(C(=O)c6cccc(S(=O)(=O)O)c6)c6c5c4C(=O)c4ccccc4-6)c(S(=O)(=O)O)cc3S(=O)(=O)O)n2)nc(Nc2cc(Nc3ccc4[nH]c(=O)c(C(=O)c5cccc(S(=O)(=O)O)c5)c5c4c3C(=O)c3ccccc3-5)c(S(=O)(=O)O)cc2S(=O)(=O)O)n1
• InChI: InChI=1S/C70H50N16O28S6/c87-49(88)27-73-67-81-65(83-69(85-67)79-43-23-41(45(117(103,104)105)25-47(43)119(109,110)111)75-39-17-15-37-53-51(33-11-1-3-13-35(33)61(93)55(39)53)57(63(95)77-37)59(91)29-7-5-9-31(21-29)115(97,98)99)71-19-20-72-66-82-68(74-28-50(89)90)86-70(84-66)80-44-24-42(46(118(106,107)108)26-48(44)120(112,113)114)76-40-18-16-38-54-52(34-12-2-4-14-36(34)62(94)56(40)54)58(64(96)78-38)60(92)30-8-6-10-32(22-30)116(100,101)102/h1-18,21-26,75-76H,19-20,27-28H2,(H,77,95)(H,78,96)(H,87,88)(H,89,90)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114)(H3,71,73,79,81,83,85)(H3,72,74,80,82,84,86)
• InChIKey: KQALDUVAYSDCTC-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 708.40 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1755.66
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-(carboxymethylamino)-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]acetic acid?

The IUPAC name of 2-[[4-[2-[[4-(carboxymethylamino)-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]acetic acid (CID 121389182) is 2-[[4-[2-[[4-(carboxymethylamino)-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[4-[2-[[4-(carboxymethylamino)-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[4-[2-[[4-(carboxymethylamino)-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]acetic acid is O=C(O)CNc1nc(NCCNc2nc(NCC(=O)O)nc(Nc3cc(Nc4ccc5[nH]c(=O)c(C(=O)c6cccc(S(=O)(=O)O)c6)c6c5c4C(=O)c4ccccc4-6)c(S(=O)(=O)O)cc3S(=O)(=O)O)n2)nc(Nc2cc(Nc3ccc4[nH]c(=O)c(C(=O)c5cccc(S(=O)(=O)O)c5)c5c4c3C(=O)c3ccccc3-5)c(S(=O)(=O)O)cc2S(=O)(=O)O)n1.

What is the InChIKey of 2-[[4-[2-[[4-(carboxymethylamino)-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]acetic acid?

The InChIKey is KQALDUVAYSDCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H50N16O28S6/c87-49(88)27-73-67-81-65(83-69(85-67)79-43-23-41(45(117(103,104)105)25-47(43)119(109,110)111)75-39-17-15-37-53-51(33-11-1-3-13-35(33)61(93)55(39)53)57(63(95)77-37)59(91)29-7-5-9-31(21-29)115(97,98)99)71-19-20-72-66-82-68(74-28-50(89)90)86-70(84-66)80-44-24-42(46(118(106,107)108)26-48(44)120(112,113)114)76-40-18-16-38-54-52(34-12-2-4-14-36(34)62(94)56(40)54)58(64(96)78-38)60(92)30-8-6-10-32(22-30)116(100,101)102/h1-18,21-26,75-76H,19-20,27-28H2,(H,77,95)(H,78,96)(H,87,88)(H,89,90)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114)(H3,71,73,79,81,83,85)(H3,72,74,80,82,84,86).

What are the key properties of 2-[[4-[2-[[4-(carboxymethylamino)-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]acetic acid?

2-[[4-[2-[[4-(carboxymethylamino)-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]acetic acid has a molecular weight of 1755.66 g/mol, XLogP of 5.60, 29 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[[4-(carboxymethylamino)-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-[5-[[8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-1,3,5-triazin-2-yl]amino]acetic acid is sourced from PubChem (CID 121389182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).