6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate

C137H249N19O63P2-2 — CID 158287132

About 6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate

6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate (PubChem CID 158287132) has the molecular formula C137H249N19O63P2-2 and a molecular weight of 3232.52 g/mol. Its IUPAC name is 6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate.

Molecular Properties

• Compound Name: 6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate
• PubChem CID: 158287132
• Molecular Formula: C137H249N19O63P2-2
• Molecular Weight: 3232.52 g/mol
• Exact Mass: 3230.64
• IUPAC Name: 6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCC(=O)NCCCCCCOP(=O)([O-])C(C)(C)C)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.CCC(=O)NCCCCC(CO)COP(=O)([O-])OC(C)(C)C.CCCCCCCCCCCNC(=O)CCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C62H111N9O27.C61H110N9O30P.C14H30NO6P/c1-5-6-7-8-9-10-11-12-13-21-63-45(78)15-14-16-47(80)70-41(59(89)66-24-27-92-30-33-95-62-51(69-39(4)77)57(87)54(84)44(36-74)98-62)18-20-48(81)71-40(58(88)65-23-26-91-29-32-94-61-50(68-38(3)76)56(86)53(83)43(35-73)97-61)17-19-46(79)64-22-25-90-28-31-93-60-49(67-37(2)75)55(85)52(82)42(34-72)96-60;1-35(74)66-47-53(84)50(81)40(32-71)98-58(47)94-29-26-91-23-19-63-44(78)16-14-38(56(87)64-20-24-92-27-30-95-59-48(67-36(2)75)54(85)51(82)41(33-72)99-59)70-46(80)17-15-39(69-45(79)13-11-12-43(77)62-18-9-7-8-10-22-97-101(89,90)61(4,5)6)57(88)65-21-25-93-28-31-96-60-49(68-37(3)76)55(86)52(83)42(34-73)100-60;1-5-13(17)15-9-7-6-8-12(10-16)11-20-22(18,19)21-14(2,3)4/h40-44,49-57,60-62,72-74,82-87H,5-36H2,1-4H3,(H,63,78)(H,64,79)(H,65,88)(H,66,89)(H,67,75)(H,68,76)(H,69,77)(H,70,80)(H,71,81);38-42,47-55,58-60,71-73,81-86H,7-34H2,1-6H3,(H,62,77)(H,63,78)(H,64,87)(H,65,88)(H,66,74)(H,67,75)(H,68,76)(H,69,79)(H,70,80)(H,89,90);12,16H,5-11H2,1-4H3,(H,15,17)(H,18,19)/p-2/t40-,41-,42?,43?,44?,49?,50?,51?,52?,53?,54?,55?,56?,57?,60?,61?,62?;38-,39-,40?,41?,42?,47?,48?,49?,50?,51?,52?,53?,54?,55?,58?,59?,60?;/m00./s1
• InChIKey: GKXJMPYIKQPWIT-BCCDKISQSA-L
• XLogP: -12.78
• TPSA: 1211.36 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 63
• Rotatable Bonds: 111
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3232.52
LogP ≤ 5	-12.78
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	63

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate?

The IUPAC name of 6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate (CID 158287132) is 6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate.

What is the SMILES notation for 6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate?

The canonical SMILES for 6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate is CC(=O)NC1C(OCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCC(=O)NCCCCCCOP(=O)([O-])C(C)(C)C)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.CCC(=O)NCCCCC(CO)COP(=O)([O-])OC(C)(C)C.CCCCCCCCCCCNC(=O)CCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of 6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate?

The InChIKey is GKXJMPYIKQPWIT-BCCDKISQSA-L. The full InChI is InChI=1S/C62H111N9O27.C61H110N9O30P.C14H30NO6P/c1-5-6-7-8-9-10-11-12-13-21-63-45(78)15-14-16-47(80)70-41(59(89)66-24-27-92-30-33-95-62-51(69-39(4)77)57(87)54(84)44(36-74)98-62)18-20-48(81)71-40(58(88)65-23-26-91-29-32-94-61-50(68-38(3)76)56(86)53(83)43(35-73)97-61)17-19-46(79)64-22-25-90-28-31-93-60-49(67-37(2)75)55(85)52(82)42(34-72)96-60;1-35(74)66-47-53(84)50(81)40(32-71)98-58(47)94-29-26-91-23-19-63-44(78)16-14-38(56(87)64-20-24-92-27-30-95-59-48(67-36(2)75)54(85)51(82)41(33-72)99-59)70-46(80)17-15-39(69-45(79)13-11-12-43(77)62-18-9-7-8-10-22-97-101(89,90)61(4,5)6)57(88)65-21-25-93-28-31-96-60-49(68-37(3)76)55(86)52(83)42(34-73)100-60;1-5-13(17)15-9-7-6-8-12(10-16)11-20-22(18,19)21-14(2,3)4/h40-44,49-57,60-62,72-74,82-87H,5-36H2,1-4H3,(H,63,78)(H,64,79)(H,65,88)(H,66,89)(H,67,75)(H,68,76)(H,69,77)(H,70,80)(H,71,81);38-42,47-55,58-60,71-73,81-86H,7-34H2,1-6H3,(H,62,77)(H,63,78)(H,64,87)(H,65,88)(H,66,74)(H,67,75)(H,68,76)(H,69,79)(H,70,80)(H,89,90);12,16H,5-11H2,1-4H3,(H,15,17)(H,18,19)/p-2/t40-,41-,42?,43?,44?,49?,50?,51?,52?,53?,54?,55?,56?,57?,60?,61?,62?;38-,39-,40?,41?,42?,47?,48?,49?,50?,51?,52?,53?,54?,55?,58?,59?,60?;/m00./s1.

What are the key properties of 6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate?

6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate has a molecular weight of 3232.52 g/mol, XLogP of -12.78, 111 rotatable bonds, 38 hydrogen bond donors, and 63 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate is sourced from PubChem (CID 158287132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).