5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid

C52H51N15O13S2 — CID 73355178

IUPAC5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(NCCNC(=O)COc5ccc(CCCn6ncc7c6nc(N)n6nc(-c8ccco8)nc76)cc5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C52H51N15O13S2/c53-37-17-15-33-42(34-16-18-38(54)46(82(75,76)77)44(34)80-43(33)45(37)81(72,73)74)32-14-11-30(25-35(32)51(70)71)50(69)58-19-3-1-2-4-22-65-27-40(62-64-65)56-20-21-57-41(68)28-79-31-12-9-29(10-13-31)7-5-23-66-48-36(26-59-66)49-60-47(39-8-6-24-78-39)63-67(49)52(55)61-48/h6,8-18,24-27,53,56H,1-5,7,19-23,28,54H2,(H2,55,61)(H,57,68)(H,58,69)(H,70,71)(H,72,73,74)(H,75,76,77)/b53-37+
InChIKeyUCABXKXQBWYRSX-SYIWMCMASA-N
MW1158.21 g/mol
LogP4.91
Rot. Bonds24

About 5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid

5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid (PubChem CID 73355178) has the molecular formula C52H51N15O13S2 and a molecular weight of 1158.21 g/mol. Its IUPAC name is 5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid
PubChem CID73355178
Molecular FormulaC52H51N15O13S2
Molecular Weight1158.21 g/mol
Exact Mass1157.32
IUPAC Name5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(NCCNC(=O)COc5ccc(CCCn6ncc7c6nc(N)n6nc(-c8ccco8)nc76)cc5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C52H51N15O13S2/c53-37-17-15-33-42(34-16-18-38(54)46(82(75,76)77)44(34)80-43(33)45(37)81(72,73)74)32-14-11-30(25-35(32)51(70)71)50(69)58-19-3-1-2-4-22-65-27-40(62-64-65)56-20-21-57-41(68)28-79-31-12-9-29(10-13-31)7-5-23-66-48-36(26-59-66)49-60-47(39-8-6-24-78-39)63-67(49)52(55)61-48/h6,8-18,24-27,53,56H,1-5,7,19-23,28,54H2,(H2,55,61)(H,57,68)(H,58,69)(H,70,71)(H,72,73,74)(H,75,76,77)/b53-37+
InChIKeyUCABXKXQBWYRSX-SYIWMCMASA-N
XLogP4.91
TPSA419.28 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.21
LogP ≤ 54.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid with MolForge

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Related Compounds

2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetic acid
CID 11015572
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid
CID 158862286
4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]benzenecarboximidamide
CID 10972594
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylcarbamoyl]benzoic acid
CID 118000444
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-oxo-1-pyrazol-1-yl-3-sulfopropan-2-yl)carbamoyl]benzoic acid
CID 140826967
2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid
CID 90690488
10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 54581663
5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
CID 129238966
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[(1-hydrazinyl-1-oxo-3-phosphonopropan-2-yl)carbamoyl]benzoic acid
CID 134217073
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-methoxycarbonylbenzoic acid
CID 23543053
N-(2-aminoethyl)-2-[4-[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]acetamide
CID 146468375
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[3-[2-[[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]benzoyl]amino]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoic acid;2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-(2-carboxyethoxy)ethoxy]ethylcarbamoyl]benzoic acid;methane
CID 159661782

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid (CID 73355178) is 5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(NCCNC(=O)COc5ccc(CCCn6ncc7c6nc(N)n6nc(-c8ccco8)nc76)cc5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid?
The InChIKey is UCABXKXQBWYRSX-SYIWMCMASA-N. The full InChI is InChI=1S/C52H51N15O13S2/c53-37-17-15-33-42(34-16-18-38(54)46(82(75,76)77)44(34)80-43(33)45(37)81(72,73)74)32-14-11-30(25-35(32)51(70)71)50(69)58-19-3-1-2-4-22-65-27-40(62-64-65)56-20-21-57-41(68)28-79-31-12-9-29(10-13-31)7-5-23-66-48-36(26-59-66)49-60-47(39-8-6-24-78-39)63-67(49)52(55)61-48/h6,8-18,24-27,53,56H,1-5,7,19-23,28,54H2,(H2,55,61)(H,57,68)(H,58,69)(H,70,71)(H,72,73,74)(H,75,76,77)/b53-37+.
What are the key properties of 5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid?
5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid has a molecular weight of 1158.21 g/mol, XLogP of 4.91, 24 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[2-[[2-[4-[3-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]propyl]phenoxy]acetyl]amino]ethylamino]triazol-1-yl]hexylcarbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 73355178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).