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

C124H219N11O43 — CID 155760208

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-[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
SMILESCCCCCCCCCCCC(CCCCCCCCCCC(=O)O)(C(=O)O)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)CCC(N)=O)C(=O)[C@@H]1CCC(=O)CCC(=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)C[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C124H219N11O43/c1-6-8-9-10-11-13-16-19-22-40-124(123(153)154,41-23-20-17-14-12-15-18-21-26-116(146)147)122(152)129-43-46-156-48-50-158-52-54-160-56-58-162-60-62-164-64-66-166-68-70-168-72-74-170-76-78-172-80-82-174-84-86-176-88-90-178-92-91-177-89-87-175-85-83-173-81-79-171-77-75-169-73-71-167-69-67-165-65-63-163-61-59-161-57-55-159-53-51-157-49-47-155-45-39-113(143)128-42-24-25-44-135(97-115(145)130-106(93-98(3)4)108(138)35-37-111(126)141)121(151)105-33-31-103(137)32-38-114(144)131-107(94-100-27-29-102(136)30-28-100)119(149)134-117(99(5)7-2)120(150)132-104(34-36-110(125)140)109(139)95-101(96-112(127)142)118(148)133-105/h27-30,98-99,101,104-107,117,136H,6-26,31-97H2,1-5H3,(H2,125,140)(H2,126,141)(H2,127,142)(H,128,143)(H,129,152)(H,130,145)(H,131,144)(H,132,150)(H,133,148)(H,134,149)(H,146,147)(H,153,154)/t99-,101-,104-,105-,106-,107-,117-,124?/m0/s1
InChIKeyUPBBREXLWPSGGY-KTXVXBGXSA-N
MW2552.15 g/mol
LogP5.75
Rot. Bonds122

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-[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

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 (PubChem CID 155760208) has the molecular formula C124H219N11O43 and a molecular weight of 2552.15 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-[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.

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-[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
PubChem CID155760208
Molecular FormulaC124H219N11O43
Molecular Weight2552.15 g/mol
Exact Mass2550.53
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-[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
SMILESCCCCCCCCCCCC(CCCCCCCCCCC(=O)O)(C(=O)O)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)CCC(N)=O)C(=O)[C@@H]1CCC(=O)CCC(=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)C[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C124H219N11O43/c1-6-8-9-10-11-13-16-19-22-40-124(123(153)154,41-23-20-17-14-12-15-18-21-26-116(146)147)122(152)129-43-46-156-48-50-158-52-54-160-56-58-162-60-62-164-64-66-166-68-70-168-72-74-170-76-78-172-80-82-174-84-86-176-88-90-178-92-91-177-89-87-175-85-83-173-81-79-171-77-75-169-73-71-167-69-67-165-65-63-163-61-59-161-57-55-159-53-51-157-49-47-155-45-39-113(143)128-42-24-25-44-135(97-115(145)130-106(93-98(3)4)108(138)35-37-111(126)141)121(151)105-33-31-103(137)32-38-114(144)131-107(94-100-27-29-102(136)30-28-100)119(149)134-117(99(5)7-2)120(150)132-104(34-36-110(125)140)109(139)95-101(96-112(127)142)118(148)133-105/h27-30,98-99,101,104-107,117,136H,6-26,31-97H2,1-5H3,(H2,125,140)(H2,126,141)(H2,127,142)(H,128,143)(H,129,152)(H,130,145)(H,131,144)(H,132,150)(H,133,148)(H,134,149)(H,146,147)(H,153,154)/t99-,101-,104-,105-,106-,107-,117-,124?/m0/s1
InChIKeyUPBBREXLWPSGGY-KTXVXBGXSA-N
XLogP5.75
TPSA720.84 Ų
H-Bond Donors13
H-Bond Acceptors41
Rotatable Bonds122
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002552.15
LogP ≤ 55.75
H-Bond Donors ≤ 513
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-[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 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-[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
(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
(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
(4S,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]-16-[(4-fluorophenyl)methyl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 170916244
(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
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,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
(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-[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]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-N-(2-pyridin-2-ylethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 118719843
(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

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-[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?
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-[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) 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-[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.
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-[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?
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-[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 is CCCCCCCCCCCC(CCCCCCCCCCC(=O)O)(C(=O)O)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)CCC(N)=O)C(=O)[C@@H]1CCC(=O)CCC(=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)C[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-[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?
The InChIKey is UPBBREXLWPSGGY-KTXVXBGXSA-N. The full InChI is InChI=1S/C124H219N11O43/c1-6-8-9-10-11-13-16-19-22-40-124(123(153)154,41-23-20-17-14-12-15-18-21-26-116(146)147)122(152)129-43-46-156-48-50-158-52-54-160-56-58-162-60-62-164-64-66-166-68-70-168-72-74-170-76-78-172-80-82-174-84-86-176-88-90-178-92-91-177-89-87-175-85-83-173-81-79-171-77-75-169-73-71-167-69-67-165-65-63-163-61-59-161-57-55-159-53-51-157-49-47-155-45-39-113(143)128-42-24-25-44-135(97-115(145)130-106(93-98(3)4)108(138)35-37-111(126)141)121(151)105-33-31-103(137)32-38-114(144)131-107(94-100-27-29-102(136)30-28-100)119(149)134-117(99(5)7-2)120(150)132-104(34-36-110(125)140)109(139)95-101(96-112(127)142)118(148)133-105/h27-30,98-99,101,104-107,117,136H,6-26,31-97H2,1-5H3,(H2,125,140)(H2,126,141)(H2,127,142)(H,128,143)(H,129,152)(H,130,145)(H,131,144)(H,132,150)(H,133,148)(H,134,149)(H,146,147)(H,153,154)/t99-,101-,104-,105-,106-,107-,117-,124?/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-[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?
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 has a molecular weight of 2552.15 g/mol, XLogP of 5.75, 122 rotatable bonds, 13 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-[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 is sourced from PubChem (CID 155760208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).