2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate

C204H366N8O31 — CID 167637021

IUPAC2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCC(=O)C[C@@H](CCCCNC(=O)CCC(=O)N(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)NCCCOCCOCCOCCOCCOCCCCC(=O)[C@H](CCCCNC(=O)CCC(=O)N(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCOC(=O)CCCCCCC/C=C\CCCCCCCC)NC(=O)CCC(=O)N(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C204H366N8O31/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-139-196(222)236-168-158-209(159-169-237-197(223)140-122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2)192(218)151-147-186(213)184-185(136-129-132-155-205-189(215)148-152-193(219)210(160-170-238-198(224)141-123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3)161-171-239-199(225)142-124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)204(230)207-157-135-167-232-177-179-234-181-183-235-182-180-233-178-176-231-166-134-131-138-188(214)187(208-191(217)150-154-195(221)212(164-174-242-202(228)145-127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)165-175-243-203(229)146-128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8)137-130-133-156-206-190(216)149-153-194(220)211(162-172-240-200(226)143-125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5)163-173-241-201(227)144-126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6/h65-80,185,187H,9-64,81-184H2,1-8H3,(H,205,215)(H,206,216)(H,207,230)(H,208,217)/b73-65-,74-66-,75-67-,76-68-,77-69-,78-70-,79-71-,80-72-/t185-,187+/m1/s1
InChIKeyOPTOLEXGYJQYPK-GCOJMPSOSA-N
MW3427.20 g/mol
LogP49.03
Rot. Bonds192

About 2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate

2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate (PubChem CID 167637021) has the molecular formula C204H366N8O31 and a molecular weight of 3427.20 g/mol. Its IUPAC name is 2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
PubChem CID167637021
Molecular FormulaC204H366N8O31
Molecular Weight3427.20 g/mol
Exact Mass3424.73
IUPAC Name2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCC(=O)C[C@@H](CCCCNC(=O)CCC(=O)N(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)NCCCOCCOCCOCCOCCOCCCCC(=O)[C@H](CCCCNC(=O)CCC(=O)N(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCOC(=O)CCCCCCC/C=C\CCCCCCCC)NC(=O)CCC(=O)N(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C204H366N8O31/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-139-196(222)236-168-158-209(159-169-237-197(223)140-122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2)192(218)151-147-186(213)184-185(136-129-132-155-205-189(215)148-152-193(219)210(160-170-238-198(224)141-123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3)161-171-239-199(225)142-124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)204(230)207-157-135-167-232-177-179-234-181-183-235-182-180-233-178-176-231-166-134-131-138-188(214)187(208-191(217)150-154-195(221)212(164-174-242-202(228)145-127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)165-175-243-203(229)146-128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8)137-130-133-156-206-190(216)149-153-194(220)211(162-172-240-200(226)143-125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5)163-173-241-201(227)144-126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6/h65-80,185,187H,9-64,81-184H2,1-8H3,(H,205,215)(H,206,216)(H,207,230)(H,208,217)/b73-65-,74-66-,75-67-,76-68-,77-69-,78-70-,79-71-,80-72-/t185-,187+/m1/s1
InChIKeyOPTOLEXGYJQYPK-GCOJMPSOSA-N
XLogP49.03
TPSA488.33 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds192
Heavy Atoms243
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003427.20
LogP ≤ 549.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(7R)-7-[3-[2-[2-[3-[3-[2-[2-[2-[2-[7-[2-[2-[(6S)-6,10-bis[[5-[bis(2-hexadecanoyloxyethyl)amino]-5-oxopentanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]-3-oxoheptoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-11-[[5-[bis(2-hexadecanoyloxyethyl)amino]-5-oxopentanoyl]amino]-5-oxoundecanoyl]-(2-hexadecanoyloxyethyl)amino]ethyl hexadecanoate
CID 167681031
2-[[(6R)-10-acetamido-6-[3-[2-[2-[2-[2-[3-[[(2S)-6-acetamido-2-(4-oxopentanoylamino)hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-4-oxodecanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 167561842
2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-(2-ethoxyethoxy)propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
CID 164754179
2-[[4-[[(2S)-6-acetamido-1-oxo-1-[3-(2-propoxyethoxy)propylamino]hexan-2-yl]amino]-4-oxobutanoyl]-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 167041424
2-[[4-[[(5S)-5-[[4-[bis(2-tetradecanoyloxyethyl)amino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[3-[3-(2-ethoxyethoxy)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-4-oxobutanoyl]-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
CID 164754198
2-[[(4S)-5-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]-4-[[4-[3-[2-[2-[2-[2-[3-[[4-[[5-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]-1-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyethyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-5-oxopentanoyl]-[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164754184
[(2S)-3-[(7Z,10Z)-hexadeca-7,10-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl] 10-[[4-[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-11-[3-[2-[2-[2-[2-[3-[[6-[[4-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]-2-[[4-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropoxy]-4-oxobutanoyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4,11-dioxoundecanoate
CID 167579410
3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate
CID 167159563
2-[[4-[[(2S)-1-amino-6-(4-oxobutanoylamino)-1-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propylimino]hexan-2-yl]amino]-4-oxobutanoyl]amino]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 167041398
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
N-(3-methylbutyl)-N',N'-bis(2-tetradecoxyethyl)butanediamide
CID 176573211
N-[1-amino-1-oxo-6-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]dodecanamide
CID 87060981

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate (CID 167637021) is 2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CCC(=O)C[C@@H](CCCCNC(=O)CCC(=O)N(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)NCCCOCCOCCOCCOCCOCCCCC(=O)[C@H](CCCCNC(=O)CCC(=O)N(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCOC(=O)CCCCCCC/C=C\CCCCCCCC)NC(=O)CCC(=O)N(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)CCOC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
The InChIKey is OPTOLEXGYJQYPK-GCOJMPSOSA-N. The full InChI is InChI=1S/C204H366N8O31/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-139-196(222)236-168-158-209(159-169-237-197(223)140-122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2)192(218)151-147-186(213)184-185(136-129-132-155-205-189(215)148-152-193(219)210(160-170-238-198(224)141-123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3)161-171-239-199(225)142-124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)204(230)207-157-135-167-232-177-179-234-181-183-235-182-180-233-178-176-231-166-134-131-138-188(214)187(208-191(217)150-154-195(221)212(164-174-242-202(228)145-127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)165-175-243-203(229)146-128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8)137-130-133-156-206-190(216)149-153-194(220)211(162-172-240-200(226)143-125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5)163-173-241-201(227)144-126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6/h65-80,185,187H,9-64,81-184H2,1-8H3,(H,205,215)(H,206,216)(H,207,230)(H,208,217)/b73-65-,74-66-,75-67-,76-68-,77-69-,78-70-,79-71-,80-72-/t185-,187+/m1/s1.
What are the key properties of 2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate?
2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate has a molecular weight of 3427.20 g/mol, XLogP of 49.03, 192 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R)-6-[3-[2-[2-[2-[2-[(6S)-6,10-bis[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-5-oxodecoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylcarbamoyl]-10-[[4-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-4-oxobutanoyl]amino]-4-oxodecanoyl]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 167637021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).