2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid

C90H134N10O32 — CID 101271236

IUPAC2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid
SMILESCCOCCOc1c2cc(CNC(=O)CNC(=O)OC(C)(C)C)cc1Cc1cc(CNC(=O)CNC(=O)OC(C)(C)C)cc(c1OCCOCCOCCOCCOC(=O)NCC(=O)O)Cc1cc(CNC(=O)CNC(=O)OC(C)(C)C)cc(c1OCCOCC)Cc1cc(CNC(=O)CNC(=O)OC(C)(C)C)cc(c1OCCOCCOCCOCCOC(=O)NCC(=O)O)C2
InChIInChI=1S/C90H134N10O32/c1-15-115-25-31-123-77-63-37-59(49-91-71(101)53-95-83(111)129-87(3,4)5)38-64(77)46-68-42-62(52-94-74(104)56-98-86(114)132-90(12,13)14)44-70(80(68)126-34-28-120-22-18-118-20-24-122-30-36-128-82(110)100-58-76(107)108)48-66-40-60(50-92-72(102)54-96-84(112)130-88(6,7)8)39-65(78(66)124-32-26-116-16-2)47-69-43-61(51-93-73(103)55-97-85(113)131-89(9,10)11)41-67(45-63)79(69)125-33-27-119-21-17-117-19-23-121-29-35-127-81(109)99-57-75(105)106/h37-44H,15-36,45-58H2,1-14H3,(H,91,101)(H,92,102)(H,93,103)(H,94,104)(H,95,111)(H,96,112)(H,97,113)(H,98,114)(H,99,109)(H,100,110)(H,105,106)(H,107,108)
InChIKeyOKKABDYCIUJWES-UHFFFAOYSA-N
MW1868.10 g/mol
LogP6.24
Rot. Bonds56

About 2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid

2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid (PubChem CID 101271236) has the molecular formula C90H134N10O32 and a molecular weight of 1868.10 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid
PubChem CID101271236
Molecular FormulaC90H134N10O32
Molecular Weight1868.10 g/mol
Exact Mass1866.92
IUPAC Name2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid
SMILESCCOCCOc1c2cc(CNC(=O)CNC(=O)OC(C)(C)C)cc1Cc1cc(CNC(=O)CNC(=O)OC(C)(C)C)cc(c1OCCOCCOCCOCCOC(=O)NCC(=O)O)Cc1cc(CNC(=O)CNC(=O)OC(C)(C)C)cc(c1OCCOCC)Cc1cc(CNC(=O)CNC(=O)OC(C)(C)C)cc(c1OCCOCCOCCOCCOC(=O)NCC(=O)O)C2
InChIInChI=1S/C90H134N10O32/c1-15-115-25-31-123-77-63-37-59(49-91-71(101)53-95-83(111)129-87(3,4)5)38-64(77)46-68-42-62(52-94-74(104)56-98-86(114)132-90(12,13)14)44-70(80(68)126-34-28-120-22-18-118-20-24-122-30-36-128-82(110)100-58-76(107)108)48-66-40-60(50-92-72(102)54-96-84(112)130-88(6,7)8)39-65(78(66)124-32-26-116-16-2)47-69-43-61(51-93-73(103)55-97-85(113)131-89(9,10)11)41-67(45-63)79(69)125-33-27-119-21-17-117-19-23-121-29-35-127-81(109)99-57-75(105)106/h37-44H,15-36,45-58H2,1-14H3,(H,91,101)(H,92,102)(H,93,103)(H,94,104)(H,95,111)(H,96,112)(H,97,113)(H,98,114)(H,99,109)(H,100,110)(H,105,106)(H,107,108)
InChIKeyOKKABDYCIUJWES-UHFFFAOYSA-N
XLogP6.24
TPSA531.74 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds56
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001868.10
LogP ≤ 56.24
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid (CID 101271236) is 2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid is CCOCCOc1c2cc(CNC(=O)CNC(=O)OC(C)(C)C)cc1Cc1cc(CNC(=O)CNC(=O)OC(C)(C)C)cc(c1OCCOCCOCCOCCOC(=O)NCC(=O)O)Cc1cc(CNC(=O)CNC(=O)OC(C)(C)C)cc(c1OCCOCC)Cc1cc(CNC(=O)CNC(=O)OC(C)(C)C)cc(c1OCCOCCOCCOCCOC(=O)NCC(=O)O)C2.
What is the InChIKey of 2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid?
The InChIKey is OKKABDYCIUJWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H134N10O32/c1-15-115-25-31-123-77-63-37-59(49-91-71(101)53-95-83(111)129-87(3,4)5)38-64(77)46-68-42-62(52-94-74(104)56-98-86(114)132-90(12,13)14)44-70(80(68)126-34-28-120-22-18-118-20-24-122-30-36-128-82(110)100-58-76(107)108)48-66-40-60(50-92-72(102)54-96-84(112)130-88(6,7)8)39-65(78(66)124-32-26-116-16-2)47-69-43-61(51-93-73(103)55-97-85(113)131-89(9,10)11)41-67(45-63)79(69)125-33-27-119-21-17-117-19-23-121-29-35-127-81(109)99-57-75(105)106/h37-44H,15-36,45-58H2,1-14H3,(H,91,101)(H,92,102)(H,93,103)(H,94,104)(H,95,111)(H,96,112)(H,97,113)(H,98,114)(H,99,109)(H,100,110)(H,105,106)(H,107,108).
What are the key properties of 2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid?
2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid has a molecular weight of 1868.10 g/mol, XLogP of 6.24, 56 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[[27-[2-[2-[2-[2-(carboxymethylcarbamoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-26,28-bis(2-ethoxyethoxy)-5,11,17,23-tetrakis[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]-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]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]acetic acid is sourced from PubChem (CID 101271236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).