2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

C65H89N11O12S — CID 170571498

IUPAC2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCCN(CCN(CC(=O)O)C(CNCC(=O)O)Cc1ccc(NC(=S)N2CCCN3CCN(CCCN(C(=O)c4ccc(-n5nc(C(=O)NC6(C(=O)O)C7CC8CC(C7)CC6C8)cc5-c5c(OC)cccc5OC)c(C(C)C)c4)CC3)CC2)cc1)CC(=O)O
InChIInChI=1S/C65H89N11O12S/c1-6-70(40-58(79)80)24-29-75(41-59(81)82)50(38-66-39-57(77)78)35-43-12-15-49(16-13-43)67-64(89)74-21-9-19-71-22-23-72(26-28-74)18-8-20-73(27-25-71)62(84)46-14-17-53(51(36-46)42(2)3)76-54(60-55(87-4)10-7-11-56(60)88-5)37-52(69-76)61(83)68-65(63(85)86)47-31-44-30-45(33-47)34-48(65)32-44/h7,10-17,36-37,42,44-45,47-48,50,66H,6,8-9,18-35,38-41H2,1-5H3,(H,67,89)(H,68,83)(H,77,78)(H,79,80)(H,81,82)(H,85,86)
InChIKeyQXKQOCSKHUJNEV-UHFFFAOYSA-N
MW1248.56 g/mol
LogP5.62
Rot. Bonds25

About 2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170571498) has the molecular formula C65H89N11O12S and a molecular weight of 1248.56 g/mol. Its IUPAC name is 2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID170571498
Molecular FormulaC65H89N11O12S
Molecular Weight1248.56 g/mol
Exact Mass1247.64
IUPAC Name2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCCN(CCN(CC(=O)O)C(CNCC(=O)O)Cc1ccc(NC(=S)N2CCCN3CCN(CCCN(C(=O)c4ccc(-n5nc(C(=O)NC6(C(=O)O)C7CC8CC(C7)CC6C8)cc5-c5c(OC)cccc5OC)c(C(C)C)c4)CC3)CC2)cc1)CC(=O)O
InChIInChI=1S/C65H89N11O12S/c1-6-70(40-58(79)80)24-29-75(41-59(81)82)50(38-66-39-57(77)78)35-43-12-15-49(16-13-43)67-64(89)74-21-9-19-71-22-23-72(26-28-74)18-8-20-73(27-25-71)62(84)46-14-17-53(51(36-46)42(2)3)76-54(60-55(87-4)10-7-11-56(60)88-5)37-52(69-76)61(83)68-65(63(85)86)47-31-44-30-45(33-47)34-48(65)32-44/h7,10-17,36-37,42,44-45,47-48,50,66H,6,8-9,18-35,38-41H2,1-5H3,(H,67,89)(H,68,83)(H,77,78)(H,79,80)(H,81,82)(H,85,86)
InChIKeyQXKQOCSKHUJNEV-UHFFFAOYSA-N
XLogP5.62
TPSA275.15 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001248.56
LogP ≤ 55.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (CID 170571498) is 2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is CCN(CCN(CC(=O)O)C(CNCC(=O)O)Cc1ccc(NC(=S)N2CCCN3CCN(CCCN(C(=O)c4ccc(-n5nc(C(=O)NC6(C(=O)O)C7CC8CC(C7)CC6C8)cc5-c5c(OC)cccc5OC)c(C(C)C)c4)CC3)CC2)cc1)CC(=O)O.
What is the InChIKey of 2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is QXKQOCSKHUJNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H89N11O12S/c1-6-70(40-58(79)80)24-29-75(41-59(81)82)50(38-66-39-57(77)78)35-43-12-15-49(16-13-43)67-64(89)74-21-9-19-71-22-23-72(26-28-74)18-8-20-73(27-25-71)62(84)46-14-17-53(51(36-46)42(2)3)76-54(60-55(87-4)10-7-11-56(60)88-5)37-52(69-76)61(83)68-65(63(85)86)47-31-44-30-45(33-47)34-48(65)32-44/h7,10-17,36-37,42,44-45,47-48,50,66H,6,8-9,18-35,38-41H2,1-5H3,(H,67,89)(H,68,83)(H,77,78)(H,79,80)(H,81,82)(H,85,86).
What are the key properties of 2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 1248.56 g/mol, XLogP of 5.62, 25 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-[11-[[4-[3-(carboxymethylamino)-2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]ethyl]amino]propyl]phenyl]carbamothioyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane-4-carbonyl]-2-propan-2-ylphenyl]-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170571498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).