2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid

C119H210N14O43 — CID 118615039

IUPAC2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCCC(=O)O)(C(=O)O)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCN(CC(=O)N[C@H]1CC(C)N(CC(N)=O)C1=O)C(=O)[C@@H]1CCC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C119H210N14O43/c1-5-7-8-9-10-12-15-18-21-34-119(118(151)152,35-22-19-16-13-11-14-17-20-24-109(142)143)117(150)124-37-40-154-42-44-156-46-48-158-50-52-160-54-56-162-58-60-164-62-64-166-66-68-168-70-72-170-74-76-172-78-80-174-82-84-176-86-85-175-83-81-173-79-77-171-75-73-169-71-69-167-67-65-165-63-61-163-59-57-161-55-53-159-51-49-157-47-45-155-43-41-153-39-33-106(139)123-36-23-38-132(92-108(141)127-101-87-94(4)133(116(101)149)91-104(122)137)115(148)98-30-32-105(138)125-90-107(140)126-99(88-95-25-27-96(134)28-26-95)113(146)131-110(93(3)6-2)114(147)128-97(29-31-102(120)135)111(144)130-100(89-103(121)136)112(145)129-98/h25-28,93-94,97-101,110,134H,5-24,29-92H2,1-4H3,(H2,120,135)(H2,121,136)(H2,122,137)(H,123,139)(H,124,150)(H,125,138)(H,126,140)(H,127,141)(H,128,147)(H,129,145)(H,130,144)(H,131,146)(H,142,143)(H,151,152)/t93-,94?,97-,98-,99-,100-,101-,110-,119?/m0/s1
InChIKeyQXKJPMWWSVJIHL-KTUCETKISA-N
MW2525.04 g/mol
LogP1.26
Rot. Bonds117

About 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid (PubChem CID 118615039) has the molecular formula C119H210N14O43 and a molecular weight of 2525.04 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid
PubChem CID118615039
Molecular FormulaC119H210N14O43
Molecular Weight2525.04 g/mol
Exact Mass2523.47
IUPAC Name2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCCC(=O)O)(C(=O)O)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCN(CC(=O)N[C@H]1CC(C)N(CC(N)=O)C1=O)C(=O)[C@@H]1CCC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C119H210N14O43/c1-5-7-8-9-10-12-15-18-21-34-119(118(151)152,35-22-19-16-13-11-14-17-20-24-109(142)143)117(150)124-37-40-154-42-44-156-46-48-158-50-52-160-54-56-162-58-60-164-62-64-166-66-68-168-70-72-170-74-76-172-78-80-174-82-84-176-86-85-175-83-81-173-79-77-171-75-73-169-71-69-167-67-65-165-63-61-163-59-57-161-55-53-159-51-49-157-47-45-155-43-41-153-39-33-106(139)123-36-23-38-132(92-108(141)127-101-87-94(4)133(116(101)149)91-104(122)137)115(148)98-30-32-105(138)125-90-107(140)126-99(88-95-25-27-96(134)28-26-95)113(146)131-110(93(3)6-2)114(147)128-97(29-31-102(120)135)111(144)130-100(89-103(121)136)112(145)129-98/h25-28,93-94,97-101,110,134H,5-24,29-92H2,1-4H3,(H2,120,135)(H2,121,136)(H2,122,137)(H,123,139)(H,124,150)(H,125,138)(H,126,140)(H,127,141)(H,128,147)(H,129,145)(H,130,144)(H,131,146)(H,142,143)(H,151,152)/t93-,94?,97-,98-,99-,100-,101-,110-,119?/m0/s1
InChIKeyQXKJPMWWSVJIHL-KTUCETKISA-N
XLogP1.26
TPSA748.14 Ų
H-Bond Donors15
H-Bond Acceptors41
Rotatable Bonds117
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002525.04
LogP ≤ 51.26
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid with MolForge

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[[2-[[(4S)-8-amino-2-methyl-5,8-dioxooctan-4-yl]amino]-2-oxoethyl]-[(2S,5S,8S,11S,14S)-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,17,20-hexaoxo-1,4,7,13-tetrazacycloicosane-14-carbonyl]amino]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid
CID 155760208
14-(2-amino-2-oxoethyl)-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 123712144
(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxooctan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 118426194
14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-1-oxodecan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 123144593
(5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 135292600
(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 118426199
(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-[2-oxo-2-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]ethyl]sulfanylpropan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide
CID 155553492
(5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 135292651
(5S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 135292617
(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-hexyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 118719829
(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 118426011
(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-N-butyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 118719820

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid (CID 118615039) is 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid is CCCCCCCCCCCC(CCCCCCCCCCC(=O)O)(C(=O)O)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCN(CC(=O)N[C@H]1CC(C)N(CC(N)=O)C1=O)C(=O)[C@@H]1CCC(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid?
The InChIKey is QXKJPMWWSVJIHL-KTUCETKISA-N. The full InChI is InChI=1S/C119H210N14O43/c1-5-7-8-9-10-12-15-18-21-34-119(118(151)152,35-22-19-16-13-11-14-17-20-24-109(142)143)117(150)124-37-40-154-42-44-156-46-48-158-50-52-160-54-56-162-58-60-164-62-64-166-66-68-168-70-72-170-74-76-172-78-80-174-82-84-176-86-85-175-83-81-173-79-77-171-75-73-169-71-69-167-67-65-165-63-61-163-59-57-161-55-53-159-51-49-157-47-45-155-43-41-153-39-33-106(139)123-36-23-38-132(92-108(141)127-101-87-94(4)133(116(101)149)91-104(122)137)115(148)98-30-32-105(138)125-90-107(140)126-99(88-95-25-27-96(134)28-26-95)113(146)131-110(93(3)6-2)114(147)128-97(29-31-102(120)135)111(144)130-100(89-103(121)136)112(145)129-98/h25-28,93-94,97-101,110,134H,5-24,29-92H2,1-4H3,(H2,120,135)(H2,121,136)(H2,122,137)(H,123,139)(H,124,150)(H,125,138)(H,126,140)(H,127,141)(H,128,147)(H,129,145)(H,130,144)(H,131,146)(H,142,143)(H,151,152)/t93-,94?,97-,98-,99-,100-,101-,110-,119?/m0/s1.
What are the key properties of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid?
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid has a molecular weight of 2525.04 g/mol, XLogP of 1.26, 117 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[[(5S,8S,11S,14S,17S)-14-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-[2-[[(3S)-1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-undecyltridecanedioic acid is sourced from PubChem (CID 118615039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).