4-[3-[2-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

C133H182F4N22O36 — CID 169225583

About 4-[3-[2-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

4-[3-[2-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 169225583) has the molecular formula C133H182F4N22O36 and a molecular weight of 2741.03 g/mol. Its IUPAC name is 4-[3-[2-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 169225583
• Molecular Formula: C133H182F4N22O36
• Molecular Weight: 2741.03 g/mol
• Exact Mass: 2739.30
• IUPAC Name: 4-[3-[2-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• SMILES: O=C(CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)NCCN(CCCN(CCNC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)CCNC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)Oc4c(F)c(F)cc(F)c4F)n3)CCOCCOCC2)nc(C(=O)O)c1)CCNC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1
• InChI: InChI=1S/C133H182F4N22O36/c134-109-88-110(135)124(137)125(123(109)136)195-133(178)114-13-4-9-104(145-114)92-155-38-54-185-70-78-193-62-46-159(47-63-194-79-71-186-55-39-155)96-108-83-100(87-118(149-108)132(176)177)17-21-122(163)141-25-31-151(30-24-140-121(162)20-16-99-82-107(148-117(86-99)131(174)175)95-158-44-60-191-76-68-183-52-36-154(37-53-184-69-77-192-61-45-158)91-103-8-3-12-113(144-103)128(168)169)27-5-26-150(28-22-138-119(160)18-14-97-80-105(146-115(84-97)129(170)171)93-156-40-56-187-72-64-179-48-32-152(33-49-180-65-73-188-57-41-156)89-101-6-1-10-111(142-101)126(164)165)29-23-139-120(161)19-15-98-81-106(147-116(85-98)130(172)173)94-157-42-58-189-74-66-181-50-34-153(35-51-182-67-75-190-59-43-157)90-102-7-2-11-112(143-102)127(166)167/h1-4,6-13,80-88H,5,14-79,89-96H2,(H,138,160)(H,139,161)(H,140,162)(H,141,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)
• InChIKey: ORFSWOILUPQUHT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 687.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 47
• Rotatable Bonds: 53
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2741.03
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 4-[3-[2-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 169225583) is 4-[3-[2-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 4-[3-[2-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 4-[3-[2-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is O=C(CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)NCCN(CCCN(CCNC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1)CCNC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)Oc4c(F)c(F)cc(F)c4F)n3)CCOCCOCC2)nc(C(=O)O)c1)CCNC(=O)CCc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1.

What is the InChIKey of 4-[3-[2-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is ORFSWOILUPQUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C133H182F4N22O36/c134-109-88-110(135)124(137)125(123(109)136)195-133(178)114-13-4-9-104(145-114)92-155-38-54-185-70-78-193-62-46-159(47-63-194-79-71-186-55-39-155)96-108-83-100(87-118(149-108)132(176)177)17-21-122(163)141-25-31-151(30-24-140-121(162)20-16-99-82-107(148-117(86-99)131(174)175)95-158-44-60-191-76-68-183-52-36-154(37-53-184-69-77-192-61-45-158)91-103-8-3-12-113(144-103)128(168)169)27-5-26-150(28-22-138-119(160)18-14-97-80-105(146-115(84-97)129(170)171)93-156-40-56-187-72-64-179-48-32-152(33-49-180-65-73-188-57-41-156)89-101-6-1-10-111(142-101)126(164)165)29-23-139-120(161)19-15-98-81-106(147-116(85-98)130(172)173)94-157-42-58-189-74-66-181-50-34-153(35-51-182-67-75-190-59-43-157)90-102-7-2-11-112(143-102)127(166)167/h1-4,6-13,80-88H,5,14-79,89-96H2,(H,138,160)(H,139,161)(H,140,162)(H,141,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177).

What are the key properties of 4-[3-[2-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

4-[3-[2-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 2741.03 g/mol, XLogP of 5.34, 53 rotatable bonds, 11 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[3-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl-[2-[3-[2-carboxy-6-[[16-[[6-(2,3,5,6-tetrafluorophenoxy)carbonyl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-pyridinyl]propanoylamino]ethyl]amino]propyl]amino]ethylamino]-3-oxopropyl]-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 169225583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).