2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate

C138H232N37O28P3 — CID 161436353

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate (PubChem CID 161436353) has the molecular formula C138H232N37O28P3 and a molecular weight of 2950.53 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate
• PubChem CID: 161436353
• Molecular Formula: C138H232N37O28P3
• Molecular Weight: 2950.53 g/mol
• Exact Mass: 2948.71
• IUPAC Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate
• SMILES: [H]/N=C(\N)NCCCC(CC(=O)C(Cc1ccccc1)NC(=O)C(CC)CCCN/C(N)=N/[H])C(=O)CC(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccccc1)C(=O)CC(CCCN/C(N)=N/[H])C(=O)CC(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccccc1)C(=O)CC(CCCN/C(N)=N/[H])C(=O)CC(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccccc1)C(=O)CC(CCCN/C(N)=N/[H])C(=O)NCCCCCC(=O)CCCC(=O)N1CC(C)OC(COP(=O)(CNC)N2CC(C)OC(COP(=O)(N(C)C)N3CC(C)OC(COP(=O)(N(C)C)N4CCN(C(=O)OCCOCCOCCO)CC4)C3)C2)C1
• InChI: InChI=1S/C138H232N37O28P3/c1-10-101(43-27-55-157-130(139)140)126(187)165-113(73-97-35-16-11-17-36-97)120(181)77-102(44-28-56-158-131(141)142)117(178)80-106(48-32-60-162-135(149)150)127(188)166-114(74-98-37-18-12-19-38-98)121(182)78-103(45-29-57-159-132(143)144)118(179)81-107(49-33-61-163-136(151)152)128(189)167-115(75-99-39-20-13-21-40-99)122(183)79-104(46-30-58-160-133(145)146)119(180)82-108(50-34-62-164-137(153)154)129(190)168-116(76-100-41-22-14-23-42-100)123(184)83-105(47-31-59-161-134(147)148)125(186)156-54-25-15-24-51-109(177)52-26-53-124(185)172-84-94(2)201-110(87-172)90-198-204(192,93-155-5)174-85-95(3)202-111(88-174)91-200-206(194,170(8)9)175-86-96(4)203-112(89-175)92-199-205(193,169(6)7)173-65-63-171(64-66-173)138(191)197-72-71-196-70-69-195-68-67-176/h11-14,16-23,35-42,94-96,101-108,110-116,155,176H,10,15,24-34,43-93H2,1-9H3,(H,156,186)(H,165,187)(H,166,188)(H,167,189)(H,168,190)(H4,139,140,157)(H4,141,142,158)(H4,143,144,159)(H4,145,146,160)(H4,147,148,161)(H4,149,150,162)(H4,151,152,163)(H4,153,154,164)
• InChIKey: KCTSGONDQLSKPS-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 1000.62 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 37
• Rotatable Bonds: 105
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2950.53
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate (CID 161436353) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate.

What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate is [H]/N=C(\N)NCCCC(CC(=O)C(Cc1ccccc1)NC(=O)C(CC)CCCN/C(N)=N/[H])C(=O)CC(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccccc1)C(=O)CC(CCCN/C(N)=N/[H])C(=O)CC(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccccc1)C(=O)CC(CCCN/C(N)=N/[H])C(=O)CC(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccccc1)C(=O)CC(CCCN/C(N)=N/[H])C(=O)NCCCCCC(=O)CCCC(=O)N1CC(C)OC(COP(=O)(CNC)N2CC(C)OC(COP(=O)(N(C)C)N3CC(C)OC(COP(=O)(N(C)C)N4CCN(C(=O)OCCOCCOCCO)CC4)C3)C2)C1.

What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

The InChIKey is KCTSGONDQLSKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H232N37O28P3/c1-10-101(43-27-55-157-130(139)140)126(187)165-113(73-97-35-16-11-17-36-97)120(181)77-102(44-28-56-158-131(141)142)117(178)80-106(48-32-60-162-135(149)150)127(188)166-114(74-98-37-18-12-19-38-98)121(182)78-103(45-29-57-159-132(143)144)118(179)81-107(49-33-61-163-136(151)152)128(189)167-115(75-99-39-20-13-21-40-99)122(183)79-104(46-30-58-160-133(145)146)119(180)82-108(50-34-62-164-137(153)154)129(190)168-116(76-100-41-22-14-23-42-100)123(184)83-105(47-31-59-161-134(147)148)125(186)156-54-25-15-24-51-109(177)52-26-53-124(185)172-84-94(2)201-110(87-172)90-198-204(192,93-155-5)174-85-95(3)202-111(88-174)91-200-206(194,170(8)9)175-86-96(4)203-112(89-175)92-199-205(193,169(6)7)173-65-63-171(64-66-173)138(191)197-72-71-196-70-69-195-68-67-176/h11-14,16-23,35-42,94-96,101-108,110-116,155,176H,10,15,24-34,43-93H2,1-9H3,(H,156,186)(H,165,187)(H,166,188)(H,167,189)(H,168,190)(H4,139,140,157)(H4,141,142,158)(H4,143,144,159)(H4,145,146,160)(H4,147,148,161)(H4,149,150,162)(H4,151,152,163)(H4,153,154,164).

What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate?

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate has a molecular weight of 2950.53 g/mol, XLogP of 4.81, 105 rotatable bonds, 31 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[4-[[4-[[4-[10-[[5-[[8-[[8-[[8-[(5-carbamimidamido-2-ethylpentanoyl)amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2,5-bis(3-carbamimidamidopropyl)-4,7-dioxo-9-phenylnonanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-5-oxodecanoyl]-6-methylmorpholin-2-yl]methoxy-(methylaminomethyl)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate is sourced from PubChem (CID 161436353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).