2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid

C55H79N9O15 — CID 174101738

IUPAC2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid
SMILESCOc1cccc(OC)c1/C(C=C(N)C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3)=N/c1ccc(NCC(=O)COCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C
InChIInChI=1S/C55H79N9O15/c1-35(2)42-27-40(8-9-44(42)59-45(52-46(76-3)6-5-7-47(52)77-4)28-43(56)53(73)60-55(54(74)75)38-23-36-22-37(25-38)26-39(55)24-36)58-29-41(65)34-79-21-20-78-19-10-57-48(66)30-61-11-13-62(31-49(67)68)15-17-64(33-51(71)72)18-16-63(14-12-61)32-50(69)70/h5-9,27-28,35-39,58H,10-26,29-34,56H2,1-4H3,(H,57,66)(H,60,73)(H,67,68)(H,69,70)(H,71,72)(H,74,75)/b43-28?,59-45+
InChIKeyBYOUOFJOETUQPO-UXCJOCLTSA-N
MW1106.28 g/mol
LogP1.79
Rot. Bonds28

About 2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid

2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid (PubChem CID 174101738) has the molecular formula C55H79N9O15 and a molecular weight of 1106.28 g/mol. Its IUPAC name is 2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid
PubChem CID174101738
Molecular FormulaC55H79N9O15
Molecular Weight1106.28 g/mol
Exact Mass1105.57
IUPAC Name2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid
SMILESCOc1cccc(OC)c1/C(C=C(N)C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3)=N/c1ccc(NCC(=O)COCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C
InChIInChI=1S/C55H79N9O15/c1-35(2)42-27-40(8-9-44(42)59-45(52-46(76-3)6-5-7-47(52)77-4)28-43(56)53(73)60-55(54(74)75)38-23-36-22-37(25-38)26-39(55)24-36)58-29-41(65)34-79-21-20-78-19-10-57-48(66)30-61-11-13-62(31-49(67)68)15-17-64(33-51(71)72)18-16-63(14-12-61)32-50(69)70/h5-9,27-28,35-39,58H,10-26,29-34,56H2,1-4H3,(H,57,66)(H,60,73)(H,67,68)(H,69,70)(H,71,72)(H,74,75)/b43-28?,59-45+
InChIKeyBYOUOFJOETUQPO-UXCJOCLTSA-N
XLogP1.79
TPSA324.76 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.28
LogP ≤ 51.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid (CID 174101738) is 2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid is COc1cccc(OC)c1/C(C=C(N)C(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3)=N/c1ccc(NCC(=O)COCCOCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C.
What is the InChIKey of 2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid?
The InChIKey is BYOUOFJOETUQPO-UXCJOCLTSA-N. The full InChI is InChI=1S/C55H79N9O15/c1-35(2)42-27-40(8-9-44(42)59-45(52-46(76-3)6-5-7-47(52)77-4)28-43(56)53(73)60-55(54(74)75)38-23-36-22-37(25-38)26-39(55)24-36)58-29-41(65)34-79-21-20-78-19-10-57-48(66)30-61-11-13-62(31-49(67)68)15-17-64(33-51(71)72)18-16-63(14-12-61)32-50(69)70/h5-9,27-28,35-39,58H,10-26,29-34,56H2,1-4H3,(H,57,66)(H,60,73)(H,67,68)(H,69,70)(H,71,72)(H,74,75)/b43-28?,59-45+.
What are the key properties of 2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid?
2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid has a molecular weight of 1106.28 g/mol, XLogP of 1.79, 28 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-4-(2,6-dimethoxyphenyl)-4-[4-[[2-oxo-3-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]propyl]amino]-2-propan-2-ylphenyl]iminobut-2-enoyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 174101738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).