4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid

C108H172N12O32 — CID 161363256

About 4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid

4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid (PubChem CID 161363256) has the molecular formula C108H172N12O32 and a molecular weight of 2150.62 g/mol. Its IUPAC name is 4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid
• PubChem CID: 161363256
• Molecular Formula: C108H172N12O32
• Molecular Weight: 2150.62 g/mol
• Exact Mass: 2149.22
• IUPAC Name: 4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid
• SMILES: CC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)[C@@H](N)CCCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)[C@@H](CCCCNC(=O)COCCOCCNC(=O)[C@@H](N)CCCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)C(C)(C)NC(=O)CCc1cnc[nH]1
• InChI: InChI=1S/C108H172N12O32/c1-79(121)82(28-19-22-50-112-100(131)75-148-67-62-143-56-27-34-93(124)90(109)32-21-24-52-114-102(133)77-149-68-64-145-60-54-116-97(128)49-46-92(107(141)142)119-98(129)35-18-11-7-5-9-13-26-58-152-89-44-38-81(39-45-89)105(137)138)71-94(125)83(72-95(126)108(2,3)120-99(130)48-41-85-73-111-78-118-85)29-20-23-51-113-101(132)76-150-69-65-146-61-55-117-103(134)91(110)33-17-14-16-31-87(123)74-147-66-63-144-59-53-115-96(127)47-40-84(106(139)140)70-86(122)30-15-10-6-4-8-12-25-57-151-88-42-36-80(37-43-88)104(135)136/h36-39,42-45,73,78,82-84,90-92H,4-35,40-41,46-72,74-77,109-110H2,1-3H3,(H,111,118)(H,112,131)(H,113,132)(H,114,133)(H,115,127)(H,116,128)(H,117,134)(H,119,129)(H,120,130)(H,135,136)(H,137,138)(H,139,140)(H,141,142)/t82-,83+,84?,90+,91+,92+/m1/s1
• InChIKey: WZFNCSIVCGVKAG-TUJMFPMISA-N
• XLogP: 8.43
• TPSA: 657.44 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 102
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2150.62
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid?

The IUPAC name of 4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid (CID 161363256) is 4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid.

What is the SMILES notation for 4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid?

The canonical SMILES for 4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid is CC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)[C@@H](N)CCCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)[C@@H](CCCCNC(=O)COCCOCCNC(=O)[C@@H](N)CCCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)C(C)(C)NC(=O)CCc1cnc[nH]1.

What is the InChIKey of 4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid?

The InChIKey is WZFNCSIVCGVKAG-TUJMFPMISA-N. The full InChI is InChI=1S/C108H172N12O32/c1-79(121)82(28-19-22-50-112-100(131)75-148-67-62-143-56-27-34-93(124)90(109)32-21-24-52-114-102(133)77-149-68-64-145-60-54-116-97(128)49-46-92(107(141)142)119-98(129)35-18-11-7-5-9-13-26-58-152-89-44-38-81(39-45-89)105(137)138)71-94(125)83(72-95(126)108(2,3)120-99(130)48-41-85-73-111-78-118-85)29-20-23-51-113-101(132)76-150-69-65-146-61-55-117-103(134)91(110)33-17-14-16-31-87(123)74-147-66-63-144-59-53-115-96(127)47-40-84(106(139)140)70-86(122)30-15-10-6-4-8-12-25-57-151-88-42-36-80(37-43-88)104(135)136/h36-39,42-45,73,78,82-84,90-92H,4-35,40-41,46-72,74-77,109-110H2,1-3H3,(H,111,118)(H,112,131)(H,113,132)(H,114,133)(H,115,127)(H,116,128)(H,117,134)(H,119,129)(H,120,130)(H,135,136)(H,137,138)(H,139,140)(H,141,142)/t82-,83+,84?,90+,91+,92+/m1/s1.

What are the key properties of 4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid?

4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid has a molecular weight of 2150.62 g/mol, XLogP of 8.43, 102 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[15-[2-[2-[(8S)-9-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[(5S)-5-amino-9-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]acetyl]amino]-5-[3-[3-(1H-imidazol-5-yl)propanoylamino]-3-methyl-2-oxobutyl]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-8-amino-2,9-dioxononoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid is sourced from PubChem (CID 161363256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).