5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C58H76N12O13S — CID 88928874

IUPAC5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(COCCOCCNC(=O)c1cc(C(=O)N2CCNCCNCCNCC2)cc(C(=O)N2CCNCCNCCNCC2)c1)NC(CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C58H76N12O13S/c71-42-5-8-45-49(35-42)83-50-36-43(72)6-9-46(50)52(45)44-7-4-41(34-47(44)56(77)78)67-58(84)66-10-2-1-3-48(57(79)80)68-51(73)37-82-30-29-81-28-23-65-53(74)38-31-39(54(75)69-24-19-61-15-11-59-12-16-62-20-25-69)33-40(32-38)55(76)70-26-21-63-17-13-60-14-18-64-22-27-70/h4-9,31-36,48,59-64,71H,1-3,10-30,37H2,(H,65,74)(H,68,73)(H,77,78)(H,79,80)(H2,66,67,84)
InChIKeyZXGCKXQGZSKAAD-UHFFFAOYSA-N
MW1181.38 g/mol
LogP0.91
Rot. Bonds21

About 5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 88928874) has the molecular formula C58H76N12O13S and a molecular weight of 1181.38 g/mol. Its IUPAC name is 5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID88928874
Molecular FormulaC58H76N12O13S
Molecular Weight1181.38 g/mol
Exact Mass1180.54
IUPAC Name5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(COCCOCCNC(=O)c1cc(C(=O)N2CCNCCNCCNCC2)cc(C(=O)N2CCNCCNCCNCC2)c1)NC(CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C58H76N12O13S/c71-42-5-8-45-49(35-42)83-50-36-43(72)6-9-46(50)52(45)44-7-4-41(34-47(44)56(77)78)67-58(84)66-10-2-1-3-48(57(79)80)68-51(73)37-82-30-29-81-28-23-65-53(74)38-31-39(54(75)69-24-19-61-15-11-59-12-16-62-20-25-69)33-40(32-38)55(76)70-26-21-63-17-13-60-14-18-64-22-27-70/h4-9,31-36,48,59-64,71H,1-3,10-30,37H2,(H,65,74)(H,68,73)(H,77,78)(H,79,80)(H2,66,67,84)
InChIKeyZXGCKXQGZSKAAD-UHFFFAOYSA-N
XLogP0.91
TPSA338.56 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.38
LogP ≤ 50.91
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 88928874) is 5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(COCCOCCNC(=O)c1cc(C(=O)N2CCNCCNCCNCC2)cc(C(=O)N2CCNCCNCCNCC2)c1)NC(CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O.
What is the InChIKey of 5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is ZXGCKXQGZSKAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76N12O13S/c71-42-5-8-45-49(35-42)83-50-36-43(72)6-9-46(50)52(45)44-7-4-41(34-47(44)56(77)78)67-58(84)66-10-2-1-3-48(57(79)80)68-51(73)37-82-30-29-81-28-23-65-53(74)38-31-39(54(75)69-24-19-61-15-11-59-12-16-62-20-25-69)33-40(32-38)55(76)70-26-21-63-17-13-60-14-18-64-22-27-70/h4-9,31-36,48,59-64,71H,1-3,10-30,37H2,(H,65,74)(H,68,73)(H,77,78)(H,79,80)(H2,66,67,84).
What are the key properties of 5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1181.38 g/mol, XLogP of 0.91, 21 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[2-[2-[2-[[3,5-bis(1,4,7,10-tetrazacyclododecane-1-carbonyl)benzoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-carboxypentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 88928874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).