(2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen

C133H237N9O49 — CID 158917824

About (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen

(2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen (PubChem CID 158917824) has the molecular formula C133H237N9O49 and a molecular weight of 2746.37 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen
• PubChem CID: 158917824
• Molecular Formula: C133H237N9O49
• Molecular Weight: 2746.37 g/mol
• Exact Mass: 2744.63
• IUPAC Name: (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen
• SMILES: CC(=O)C(CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)COCCCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.[H][H].[H][H]
• InChI: InChI=1S/C133H233N9O49.2H2/c1-108(36-24-27-53-135-124(155)103-191-93-82-179-71-59-141-129(160)107-188-90-75-170-62-31-40-114(146)96-180-60-29-19-26-52-134-123(154)101-185-87-73-171-63-32-41-116(148)98-182-84-79-176-68-56-138-126(157)104-187-89-72-169-61-30-39-112(144)49-50-119(133(167)168)142-122(153)45-21-16-12-8-4-6-10-14-18-23-47-131(163)164)120(151)95-110(109(2)143)37-25-28-54-136-125(156)102-186-88-74-172-64-33-42-117(149)99-183-85-80-177-69-57-139-128(159)106-190-92-77-174-66-35-44-118(150)100-184-86-81-178-70-58-140-127(158)105-189-91-76-173-65-34-43-115(147)97-181-83-78-175-67-55-137-121(152)51-48-111(132(165)166)94-113(145)38-20-15-11-7-3-5-9-13-17-22-46-130(161)162;;/h108,110-111,119H,3-107H2,1-2H3,(H,134,154)(H,135,155)(H,136,156)(H,137,152)(H,138,157)(H,139,159)(H,140,158)(H,141,160)(H,142,153)(H,161,162)(H,163,164)(H,165,166)(H,167,168);2*1H/t108-,110?,111?,119-;;/m0../s1
• InChIKey: JHLLKELBXBXGLW-MQAPOLHQSA-N
• XLogP: 8.52
• TPSA: 777.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 45
• Rotatable Bonds: 153
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2746.37
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen?

The IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen (CID 158917824) is (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen.

What is the SMILES notation for (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen?

The canonical SMILES for (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen is CC(=O)C(CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)COCCCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.[H][H].[H][H].

What is the InChIKey of (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen?

The InChIKey is JHLLKELBXBXGLW-MQAPOLHQSA-N. The full InChI is InChI=1S/C133H233N9O49.2H2/c1-108(36-24-27-53-135-124(155)103-191-93-82-179-71-59-141-129(160)107-188-90-75-170-62-31-40-114(146)96-180-60-29-19-26-52-134-123(154)101-185-87-73-171-63-32-41-116(148)98-182-84-79-176-68-56-138-126(157)104-187-89-72-169-61-30-39-112(144)49-50-119(133(167)168)142-122(153)45-21-16-12-8-4-6-10-14-18-23-47-131(163)164)120(151)95-110(109(2)143)37-25-28-54-136-125(156)102-186-88-74-172-64-33-42-117(149)99-183-85-80-177-69-57-139-128(159)106-190-92-77-174-66-35-44-118(150)100-184-86-81-178-70-58-140-127(158)105-189-91-76-173-65-34-43-115(147)97-181-83-78-175-67-55-137-121(152)51-48-111(132(165)166)94-113(145)38-20-15-11-7-3-5-9-13-17-22-46-130(161)162;;/h108,110-111,119H,3-107H2,1-2H3,(H,134,154)(H,135,155)(H,136,156)(H,137,152)(H,138,157)(H,139,159)(H,140,158)(H,141,160)(H,142,153)(H,161,162)(H,163,164)(H,165,166)(H,167,168);2*1H/t108-,110?,111?,119-;;/m0../s1.

What are the key properties of (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen?

(2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen has a molecular weight of 2746.37 g/mol, XLogP of 8.52, 153 rotatable bonds, 13 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[2-[2-[5-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[2-[[2-[2-[5-[5-[[2-[2-[5-[2-[2-[[2-[2-[(7S)-7-carboxy-7-(13-carboxytridecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]pentoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid;molecular hydrogen is sourced from PubChem (CID 158917824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).