3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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

C127H182N22O36 — CID 169225586

IUPAC3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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
SMILESO=C(CCc1ccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc1C(=O)O)NCCN(CCCN(CCNC(=O)CCc1ccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc1C(=O)O)CCNC(=O)CCc1ccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc1C(=O)O)CCNC(=O)CCc1ccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc1C(=O)O
InChIInChI=1S/C127H182N22O36/c150-112(26-18-96-14-22-104(136-116(96)124(162)163)92-146-48-64-178-80-72-170-56-40-142(41-57-171-73-81-179-65-49-146)88-100-6-1-10-108(132-100)120(154)155)128-30-36-140(37-31-129-113(151)27-19-97-15-23-105(137-117(97)125(164)165)93-147-50-66-180-82-74-172-58-42-143(43-59-173-75-83-181-67-51-147)89-101-7-2-11-109(133-101)121(156)157)34-5-35-141(38-32-130-114(152)28-20-98-16-24-106(138-118(98)126(166)167)94-148-52-68-182-84-76-174-60-44-144(45-61-175-77-85-183-69-53-148)90-102-8-3-12-110(134-102)122(158)159)39-33-131-115(153)29-21-99-17-25-107(139-119(99)127(168)169)95-149-54-70-184-86-78-176-62-46-145(47-63-177-79-87-185-71-55-149)91-103-9-4-13-111(135-103)123(160)161/h1-4,6-17,22-25H,5,18-21,26-95H2,(H,128,150)(H,129,151)(H,130,152)(H,131,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)
InChIKeyQJFIICYEDPBKOI-UHFFFAOYSA-N
MW2592.97 g/mol
LogP3.26
Rot. Bonds52

About 3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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

3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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 169225586) has the molecular formula C127H182N22O36 and a molecular weight of 2592.97 g/mol. Its IUPAC name is 3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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 Name3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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 CID169225586
Molecular FormulaC127H182N22O36
Molecular Weight2592.97 g/mol
Exact Mass2591.31
IUPAC Name3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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
SMILESO=C(CCc1ccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc1C(=O)O)NCCN(CCCN(CCNC(=O)CCc1ccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc1C(=O)O)CCNC(=O)CCc1ccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc1C(=O)O)CCNC(=O)CCc1ccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc1C(=O)O
InChIInChI=1S/C127H182N22O36/c150-112(26-18-96-14-22-104(136-116(96)124(162)163)92-146-48-64-178-80-72-170-56-40-142(41-57-171-73-81-179-65-49-146)88-100-6-1-10-108(132-100)120(154)155)128-30-36-140(37-31-129-113(151)27-19-97-15-23-105(137-117(97)125(164)165)93-147-50-66-180-82-74-172-58-42-143(43-59-173-75-83-181-67-51-147)89-101-7-2-11-109(133-101)121(156)157)34-5-35-141(38-32-130-114(152)28-20-98-16-24-106(138-118(98)126(166)167)94-148-52-68-182-84-76-174-60-44-144(45-61-175-77-85-183-69-53-148)90-102-8-3-12-110(134-102)122(158)159)39-33-131-115(153)29-21-99-17-25-107(139-119(99)127(168)169)95-149-54-70-184-86-78-176-62-46-145(47-63-177-79-87-185-71-55-149)91-103-9-4-13-111(135-103)123(160)161/h1-4,6-17,22-25H,5,18-21,26-95H2,(H,128,150)(H,129,151)(H,130,152)(H,131,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)
InChIKeyQJFIICYEDPBKOI-UHFFFAOYSA-N
XLogP3.26
TPSA698.00 Ų
H-Bond Donors12
H-Bond Acceptors46
Rotatable Bonds52
Heavy Atoms185
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002592.97
LogP ≤ 53.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1046

Analyze 3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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 3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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 169225586) is 3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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 3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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 3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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(CCc1ccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc1C(=O)O)NCCN(CCCN(CCNC(=O)CCc1ccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc1C(=O)O)CCNC(=O)CCc1ccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc1C(=O)O)CCNC(=O)CCc1ccc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc1C(=O)O.
What is the InChIKey of 3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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 QJFIICYEDPBKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C127H182N22O36/c150-112(26-18-96-14-22-104(136-116(96)124(162)163)92-146-48-64-178-80-72-170-56-40-142(41-57-171-73-81-179-65-49-146)88-100-6-1-10-108(132-100)120(154)155)128-30-36-140(37-31-129-113(151)27-19-97-15-23-105(137-117(97)125(164)165)93-147-50-66-180-82-74-172-58-42-143(43-59-173-75-83-181-67-51-147)89-101-7-2-11-109(133-101)121(156)157)34-5-35-141(38-32-130-114(152)28-20-98-16-24-106(138-118(98)126(166)167)94-148-52-68-182-84-76-174-60-44-144(45-61-175-77-85-183-69-53-148)90-102-8-3-12-110(134-102)122(158)159)39-33-131-115(153)29-21-99-17-25-107(139-119(99)127(168)169)95-149-54-70-184-86-78-176-62-46-145(47-63-177-79-87-185-71-55-149)91-103-9-4-13-111(135-103)123(160)161/h1-4,6-17,22-25H,5,18-21,26-95H2,(H,128,150)(H,129,151)(H,130,152)(H,131,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169).
What are the key properties of 3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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?
3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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 2592.97 g/mol, XLogP of 3.26, 52 rotatable bonds, 12 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-[bis[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]amino]propyl-[2-[3-[2-carboxy-6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-3-pyridinyl]propanoylamino]ethyl]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 169225586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).