2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C55H78FN13O15 — CID 102598113

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCNC(=O)C2(F)CCCCCc3c2nnn3CCOCCOCCOCCN2CCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C55H78FN13O15/c56-54(50(77)58-16-15-57-45(70)37-64-17-19-65(38-46(71)72)21-23-67(40-48(75)76)24-22-66(20-18-64)39-47(73)74)14-6-2-5-9-44-49(54)61-62-69(44)30-32-82-34-36-83-35-33-81-31-29-63-25-27-68(28-26-63)55(51(78)59-53(80)60-52(55)79)41-10-12-43(13-11-41)84-42-7-3-1-4-8-42/h1,3-4,7-8,10-13H,2,5-6,9,14-40H2,(H,57,70)(H,58,77)(H,71,72)(H,73,74)(H,75,76)(H2,59,60,78,79,80)
InChIKeyCUEQLWZZTXFFSQ-UHFFFAOYSA-N
MW1180.30 g/mol
LogP-1.01
Rot. Bonds28

About 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 102598113) has the molecular formula C55H78FN13O15 and a molecular weight of 1180.30 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID102598113
Molecular FormulaC55H78FN13O15
Molecular Weight1180.30 g/mol
Exact Mass1179.57
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCNC(=O)C2(F)CCCCCc3c2nnn3CCOCCOCCOCCN2CCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C55H78FN13O15/c56-54(50(77)58-16-15-57-45(70)37-64-17-19-65(38-46(71)72)21-23-67(40-48(75)76)24-22-66(20-18-64)39-47(73)74)14-6-2-5-9-44-49(54)61-62-69(44)30-32-82-34-36-83-35-33-81-31-29-63-25-27-68(28-26-63)55(51(78)59-53(80)60-52(55)79)41-10-12-43(13-11-41)84-42-7-3-1-4-8-42/h1,3-4,7-8,10-13H,2,5-6,9,14-40H2,(H,57,70)(H,58,77)(H,71,72)(H,73,74)(H,75,76)(H2,59,60,78,79,80)
InChIKeyCUEQLWZZTXFFSQ-UHFFFAOYSA-N
XLogP-1.01
TPSA332.44 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.30
LogP ≤ 5-1.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 102598113) is 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCCNC(=O)C2(F)CCCCCc3c2nnn3CCOCCOCCOCCN2CCN(C3(c4ccc(Oc5ccccc5)cc4)C(=O)NC(=O)NC3=O)CC2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is CUEQLWZZTXFFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H78FN13O15/c56-54(50(77)58-16-15-57-45(70)37-64-17-19-65(38-46(71)72)21-23-67(40-48(75)76)24-22-66(20-18-64)39-47(73)74)14-6-2-5-9-44-49(54)61-62-69(44)30-32-82-34-36-83-35-33-81-31-29-63-25-27-68(28-26-63)55(51(78)59-53(80)60-52(55)79)41-10-12-43(13-11-41)84-42-7-3-1-4-8-42/h1,3-4,7-8,10-13H,2,5-6,9,14-40H2,(H,57,70)(H,58,77)(H,71,72)(H,73,74)(H,75,76)(H2,59,60,78,79,80).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1180.30 g/mol, XLogP of -1.01, 28 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[2-[[4-fluoro-1-[2-[2-[2-[2-[4-[2,4,6-trioxo-5-(4-phenoxyphenyl)-1,3-diazinan-5-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6,7,8,9-tetrahydro-5H-cycloocta[d]triazole-4-carbonyl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 102598113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).