2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

C58H84N10O13 — CID 74766516

IUPAC2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)CCCN(C)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C
InChIInChI=1S/C58H84N10O13/c1-38(2)44-32-41(13-14-46(44)68-47(54-48(80-6)11-8-12-49(54)81-7)33-45(60-68)55(76)59-58(57(78)79)42-28-39-27-40(30-42)31-43(58)29-39)56(77)63(5)18-10-16-61(3)15-9-17-62(4)50(69)34-64-19-21-65(35-51(70)71)23-25-67(37-53(74)75)26-24-66(22-20-64)36-52(72)73/h8,11-14,32-33,38-40,42-43H,9-10,15-31,34-37H2,1-7H3,(H,59,76)(H,70,71)(H,72,73)(H,74,75)(H,78,79)
InChIKeyNQKDJWKHSVVCRZ-UHFFFAOYSA-N
MW1129.37 g/mol
LogP3.41
Rot. Bonds25

About 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 74766516) has the molecular formula C58H84N10O13 and a molecular weight of 1129.37 g/mol. Its IUPAC name is 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID74766516
Molecular FormulaC58H84N10O13
Molecular Weight1129.37 g/mol
Exact Mass1128.62
IUPAC Name2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)CCCN(C)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C
InChIInChI=1S/C58H84N10O13/c1-38(2)44-32-41(13-14-46(44)68-47(54-48(80-6)11-8-12-49(54)81-7)33-45(60-68)55(76)59-58(57(78)79)42-28-39-27-40(30-42)31-43(58)29-39)56(77)63(5)18-10-16-61(3)15-9-17-62(4)50(69)34-64-19-21-65(35-51(70)71)23-25-67(37-53(74)75)26-24-66(22-20-64)36-52(72)73/h8,11-14,32-33,38-40,42-43H,9-10,15-31,34-37H2,1-7H3,(H,59,76)(H,70,71)(H,72,73)(H,74,75)(H,78,79)
InChIKeyNQKDJWKHSVVCRZ-UHFFFAOYSA-N
XLogP3.41
TPSA271.40 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.37
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid (CID 74766516) is 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)CCCN(C)C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1C(C)C.
What is the InChIKey of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is NQKDJWKHSVVCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H84N10O13/c1-38(2)44-32-41(13-14-46(44)68-47(54-48(80-6)11-8-12-49(54)81-7)33-45(60-68)55(76)59-58(57(78)79)42-28-39-27-40(30-42)31-43(58)29-39)56(77)63(5)18-10-16-61(3)15-9-17-62(4)50(69)34-64-19-21-65(35-51(70)71)23-25-67(37-53(74)75)26-24-66(22-20-64)36-52(72)73/h8,11-14,32-33,38-40,42-43H,9-10,15-31,34-37H2,1-7H3,(H,59,76)(H,70,71)(H,72,73)(H,74,75)(H,78,79).
What are the key properties of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 1129.37 g/mol, XLogP of 3.41, 25 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-[methyl-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 74766516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).