2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide

C200H352N16O28 — CID 177497342

IUPAC2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)COCC(=O)NCCCOc1c2cc(NC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)cc1Cc1cc(NC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)cc(c1OCCCNC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)Cc1cc(NC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)cc(c1OCCCNC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)Cc1cc(NC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)cc(c1OCCCNC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)C2
InChIInChI=1S/C200H352N16O28/c1-17-33-49-65-81-97-121-209(122-98-82-66-50-34-18-2)189(225)161-233-153-181(217)201-117-113-137-241-197-169-141-171-147-178(206-186(222)158-238-166-194(230)214(131-107-91-75-59-43-27-11)132-108-92-76-60-44-28-12)149-173(198(171)242-138-114-118-202-182(218)154-234-162-190(226)210(123-99-83-67-51-35-19-3)124-100-84-68-52-36-20-4)143-175-151-180(208-188(224)160-240-168-196(232)216(135-111-95-79-63-47-31-15)136-112-96-80-64-48-32-16)152-176(200(175)244-140-116-120-204-184(220)156-236-164-192(228)212(127-103-87-71-55-39-23-7)128-104-88-72-56-40-24-8)144-174-150-179(207-187(223)159-239-167-195(231)215(133-109-93-77-61-45-29-13)134-110-94-78-62-46-30-14)148-172(199(174)243-139-115-119-203-183(219)155-235-163-191(227)211(125-101-85-69-53-37-21-5)126-102-86-70-54-38-22-6)142-170(197)146-177(145-169)205-185(221)157-237-165-193(229)213(129-105-89-73-57-41-25-9)130-106-90-74-58-42-26-10/h145-152H,17-144,153-168H2,1-16H3,(H,201,217)(H,202,218)(H,203,219)(H,204,220)(H,205,221)(H,206,222)(H,207,223)(H,208,224)
InChIKeyQBGOAGDEQRFAJQ-UHFFFAOYSA-N
MW3429.10 g/mol
LogP42.19
Rot. Bonds168

About 2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide

2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide (PubChem CID 177497342) has the molecular formula C200H352N16O28 and a molecular weight of 3429.10 g/mol. Its IUPAC name is 2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide.

Molecular Properties

Compound Name2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide
PubChem CID177497342
Molecular FormulaC200H352N16O28
Molecular Weight3429.10 g/mol
Exact Mass3426.66
IUPAC Name2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)COCC(=O)NCCCOc1c2cc(NC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)cc1Cc1cc(NC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)cc(c1OCCCNC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)Cc1cc(NC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)cc(c1OCCCNC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)Cc1cc(NC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)cc(c1OCCCNC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)C2
InChIInChI=1S/C200H352N16O28/c1-17-33-49-65-81-97-121-209(122-98-82-66-50-34-18-2)189(225)161-233-153-181(217)201-117-113-137-241-197-169-141-171-147-178(206-186(222)158-238-166-194(230)214(131-107-91-75-59-43-27-11)132-108-92-76-60-44-28-12)149-173(198(171)242-138-114-118-202-182(218)154-234-162-190(226)210(123-99-83-67-51-35-19-3)124-100-84-68-52-36-20-4)143-175-151-180(208-188(224)160-240-168-196(232)216(135-111-95-79-63-47-31-15)136-112-96-80-64-48-32-16)152-176(200(175)244-140-116-120-204-184(220)156-236-164-192(228)212(127-103-87-71-55-39-23-7)128-104-88-72-56-40-24-8)144-174-150-179(207-187(223)159-239-167-195(231)215(133-109-93-77-61-45-29-13)134-110-94-78-62-46-30-14)148-172(199(174)243-139-115-119-203-183(219)155-235-163-191(227)211(125-101-85-69-53-37-21-5)126-102-86-70-54-38-22-6)142-170(197)146-177(145-169)205-185(221)157-237-165-193(229)213(129-105-89-73-57-41-25-9)130-106-90-74-58-42-26-10/h145-152H,17-144,153-168H2,1-16H3,(H,201,217)(H,202,218)(H,203,219)(H,204,220)(H,205,221)(H,206,222)(H,207,223)(H,208,224)
InChIKeyQBGOAGDEQRFAJQ-UHFFFAOYSA-N
XLogP42.19
TPSA506.04 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds168
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003429.10
LogP ≤ 542.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide?
The IUPAC name of 2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide (CID 177497342) is 2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide.
What is the SMILES notation for 2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide?
The canonical SMILES for 2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide is CCCCCCCCN(CCCCCCCC)C(=O)COCC(=O)NCCCOc1c2cc(NC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)cc1Cc1cc(NC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)cc(c1OCCCNC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)Cc1cc(NC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)cc(c1OCCCNC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)Cc1cc(NC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)cc(c1OCCCNC(=O)COCC(=O)N(CCCCCCCC)CCCCCCCC)C2.
What is the InChIKey of 2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide?
The InChIKey is QBGOAGDEQRFAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C200H352N16O28/c1-17-33-49-65-81-97-121-209(122-98-82-66-50-34-18-2)189(225)161-233-153-181(217)201-117-113-137-241-197-169-141-171-147-178(206-186(222)158-238-166-194(230)214(131-107-91-75-59-43-27-11)132-108-92-76-60-44-28-12)149-173(198(171)242-138-114-118-202-182(218)154-234-162-190(226)210(123-99-83-67-51-35-19-3)124-100-84-68-52-36-20-4)143-175-151-180(208-188(224)160-240-168-196(232)216(135-111-95-79-63-47-31-15)136-112-96-80-64-48-32-16)152-176(200(175)244-140-116-120-204-184(220)156-236-164-192(228)212(127-103-87-71-55-39-23-7)128-104-88-72-56-40-24-8)144-174-150-179(207-187(223)159-239-167-195(231)215(133-109-93-77-61-45-29-13)134-110-94-78-62-46-30-14)148-172(199(174)243-139-115-119-203-183(219)155-235-163-191(227)211(125-101-85-69-53-37-21-5)126-102-86-70-54-38-22-6)142-170(197)146-177(145-169)205-185(221)157-237-165-193(229)213(129-105-89-73-57-41-25-9)130-106-90-74-58-42-26-10/h145-152H,17-144,153-168H2,1-16H3,(H,201,217)(H,202,218)(H,203,219)(H,204,220)(H,205,221)(H,206,222)(H,207,223)(H,208,224).
What are the key properties of 2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide?
2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide has a molecular weight of 3429.10 g/mol, XLogP of 42.19, 168 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dioctylamino)-2-oxoethoxy]-N-[3-[[5,11,17,23-tetrakis[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]-26,27,28-tris[3-[[2-[2-(dioctylamino)-2-oxoethoxy]acetyl]amino]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]acetamide is sourced from PubChem (CID 177497342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).