2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid

C59H88N10O13 — CID 129099354

IUPAC2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid
SMILESCCC1CC2CC(C)C(NC(=O)c3cc(-c4c(OC)cccc4OC)n(-c4ccc(C(=O)N(CCCNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CCCN(C)C)cc4C(C)C)n3)(C(=O)O)C(C1)C2
InChIInChI=1S/C59H88N10O13/c1-9-41-30-42-29-40(4)59(58(79)80,44(31-41)32-42)61-56(77)46-34-48(55-49(81-7)13-10-14-50(55)82-8)69(62-46)47-16-15-43(33-45(47)39(2)3)57(78)68(20-12-18-63(5)6)19-11-17-60-51(70)35-64-21-23-65(36-52(71)72)25-27-67(38-54(75)76)28-26-66(24-22-64)37-53(73)74/h10,13-16,33-34,39-42,44H,9,11-12,17-32,35-38H2,1-8H3,(H,60,70)(H,61,77)(H,71,72)(H,73,74)(H,75,76)(H,79,80)
InChIKeyMFBYJGQTERYEKN-UHFFFAOYSA-N
MW1145.41 g/mol
LogP4.09
Rot. Bonds26

About 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid

2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid (PubChem CID 129099354) has the molecular formula C59H88N10O13 and a molecular weight of 1145.41 g/mol. Its IUPAC name is 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid
PubChem CID129099354
Molecular FormulaC59H88N10O13
Molecular Weight1145.41 g/mol
Exact Mass1144.65
IUPAC Name2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid
SMILESCCC1CC2CC(C)C(NC(=O)c3cc(-c4c(OC)cccc4OC)n(-c4ccc(C(=O)N(CCCNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CCCN(C)C)cc4C(C)C)n3)(C(=O)O)C(C1)C2
InChIInChI=1S/C59H88N10O13/c1-9-41-30-42-29-40(4)59(58(79)80,44(31-41)32-42)61-56(77)46-34-48(55-49(81-7)13-10-14-50(55)82-8)69(62-46)47-16-15-43(33-45(47)39(2)3)57(78)68(20-12-18-63(5)6)19-11-17-60-51(70)35-64-21-23-65(36-52(71)72)25-27-67(38-54(75)76)28-26-66(24-22-64)37-53(73)74/h10,13-16,33-34,39-42,44H,9,11-12,17-32,35-38H2,1-8H3,(H,60,70)(H,61,77)(H,71,72)(H,73,74)(H,75,76)(H,79,80)
InChIKeyMFBYJGQTERYEKN-UHFFFAOYSA-N
XLogP4.09
TPSA280.19 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.41
LogP ≤ 54.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-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-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid?
The IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid (CID 129099354) is 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid.
What is the SMILES notation for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid?
The canonical SMILES for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid is CCC1CC2CC(C)C(NC(=O)c3cc(-c4c(OC)cccc4OC)n(-c4ccc(C(=O)N(CCCNC(=O)CN5CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC5)CCCN(C)C)cc4C(C)C)n3)(C(=O)O)C(C1)C2.
What is the InChIKey of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid?
The InChIKey is MFBYJGQTERYEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H88N10O13/c1-9-41-30-42-29-40(4)59(58(79)80,44(31-41)32-42)61-56(77)46-34-48(55-49(81-7)13-10-14-50(55)82-8)69(62-46)47-16-15-43(33-45(47)39(2)3)57(78)68(20-12-18-63(5)6)19-11-17-60-51(70)35-64-21-23-65(36-52(71)72)25-27-67(38-54(75)76)28-26-66(24-22-64)37-53(73)74/h10,13-16,33-34,39-42,44H,9,11-12,17-32,35-38H2,1-8H3,(H,60,70)(H,61,77)(H,71,72)(H,73,74)(H,75,76)(H,79,80).
What are the key properties of 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid?
2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid has a molecular weight of 1145.41 g/mol, XLogP of 4.09, 26 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]carbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]-7-ethyl-3-methylbicyclo[3.3.1]nonane-2-carboxylic acid is sourced from PubChem (CID 129099354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).