(2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide

C101H161N29O26S2 — CID 166590078

IUPAC(2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN=[N+]=[N-])C(N)=O)C(N)=O)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC1=O
InChIInChI=1S/C101H161N29O26S2/c1-68(131)119-84(97(144)121-74(87(102)134)22-10-11-36-118-130-112)67-158-157-66-83(88(103)135)120-86(133)31-38-145-40-42-147-44-46-149-48-50-151-52-54-153-56-58-155-60-61-156-59-57-154-55-53-152-51-49-150-47-45-148-43-41-146-39-37-113-85(132)30-29-79-93(140)127-80(63-69-16-4-2-5-17-69)95(142)128-81(64-70-18-6-3-7-19-70)96(143)129-82(65-71-27-28-72-20-8-9-21-73(72)62-71)94(141)125-78(26-15-35-117-101(110)111)91(138)123-76(24-13-33-115-99(106)107)89(136)122-75(23-12-32-114-98(104)105)90(137)124-77(92(139)126-79)25-14-34-116-100(108)109/h2-9,16-21,27-28,62,74-84H,10-15,22-26,29-61,63-67H2,1H3,(H2,102,134)(H2,103,135)(H,113,132)(H,119,131)(H,120,133)(H,121,144)(H,122,136)(H,123,138)(H,124,137)(H,125,141)(H,126,139)(H,127,140)(H,128,142)(H,129,143)(H4,104,105,114)(H4,106,107,115)(H4,108,109,116)(H4,110,111,117)/t74-,75-,76+,77+,78-,79-,80-,81+,82-,83-,84-/m0/s1
InChIKeyRUZYRCCWXOYUFU-BULBJYPNSA-N
MW2261.71 g/mol
LogP-3.39
Rot. Bonds80

About (2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide

(2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide (PubChem CID 166590078) has the molecular formula C101H161N29O26S2 and a molecular weight of 2261.71 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide
PubChem CID166590078
Molecular FormulaC101H161N29O26S2
Molecular Weight2261.71 g/mol
Exact Mass2260.16
IUPAC Name(2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide
SMILES[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN=[N+]=[N-])C(N)=O)C(N)=O)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC1=O
InChIInChI=1S/C101H161N29O26S2/c1-68(131)119-84(97(144)121-74(87(102)134)22-10-11-36-118-130-112)67-158-157-66-83(88(103)135)120-86(133)31-38-145-40-42-147-44-46-149-48-50-151-52-54-153-56-58-155-60-61-156-59-57-154-55-53-152-51-49-150-47-45-148-43-41-146-39-37-113-85(132)30-29-79-93(140)127-80(63-69-16-4-2-5-17-69)95(142)128-81(64-70-18-6-3-7-19-70)96(143)129-82(65-71-27-28-72-20-8-9-21-73(72)62-71)94(141)125-78(26-15-35-117-101(110)111)91(138)123-76(24-13-33-115-99(106)107)89(136)122-75(23-12-32-114-98(104)105)90(137)124-77(92(139)126-79)25-14-34-116-100(108)109/h2-9,16-21,27-28,62,74-84H,10-15,22-26,29-61,63-67H2,1H3,(H2,102,134)(H2,103,135)(H,113,132)(H,119,131)(H,120,133)(H,121,144)(H,122,136)(H,123,138)(H,124,137)(H,125,141)(H,126,139)(H,127,140)(H,128,142)(H,129,143)(H4,104,105,114)(H4,106,107,115)(H4,108,109,116)(H4,110,111,117)/t74-,75-,76+,77+,78-,79-,80-,81+,82-,83-,84-/m0/s1
InChIKeyRUZYRCCWXOYUFU-BULBJYPNSA-N
XLogP-3.39
TPSA842.50 Ų
H-Bond Donors26
H-Bond Acceptors33
Rotatable Bonds80
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002261.71
LogP ≤ 5-3.39
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-[[(2R)-3-amino-2-[[2-[2-[2-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-3-oxopropyl]disulfanyl]propanoic acid
CID 176722843
2-[3-[3-[3-[5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-6-hydroxy-11-(naphthalen-2-ylmethyl)-3,9,12,15,18,21,24-heptaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]propanoylamino]propanoylamino]-6-[3-(disulfanyl)propanoylamino]hexanamide
CID 139442646
N-[(5S)-6-amino-5-[[2-[2-[2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15-dibenzyl-36,39,42-tris(3-carbamimidamidopropyl)-18,21,27,30,33-pentamethyl-12-(naphthalen-2-ylmethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-24-yl]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-7',19'-dihydroxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-5-carboxamide
CID 162656589
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-amino-6-[3-[(2S,5R,8S,11S,14R,17S,20R)-5-benzyl-11,14,17,20-tetrakis(3-carbamimidamidopropyl)-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoylamino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanediamide
CID 162670203
2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R,20R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155224965
2-[4-[2-[[1-[2-[[6-amino-5-[[2-[[(11R)-2-benzyl-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-14-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,23-heptaoxo-8-[4-(propan-2-ylamino)butyl]-1,4,7,10,13,16,19-heptazacyclotricosane-20-carbonyl]amino]-6-(propan-2-ylamino)hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 167163036
2-[(2S,5R,8S,11S,15R)-5-benzyl-8-[4-[[(4S)-5-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[3-[2-[2-[[4-[2-[[(2R)-2,3-di(propanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-15-hydroxy-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;methane
CID 161408024
N-[3-[(2S,5S,8S,14R)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]-2-[(E)-[(5E)-5-[2-[3-[(2S,5S,8S)-5-(3-carbamimidamidopropyl)-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-2-oxoethoxy]iminopentylidene]amino]oxyacetamide
CID 172916685
(13R)-N-[1-[2-[2-[2-[2-[2-[2-[3-[[1-amino-6-(2-diazohydrazinyl)-1-oxohexan-2-yl]amino]-2-methyl-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-13-[3-(diaminomethylideneamino)propyl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
CID 166676431
2-[(2S,5R,8S,11S)-8-[4-[3-[2-[[(2S)-6-[(2-azidoacetyl)amino]-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]hexanoyl]amino]ethoxy]propanoylamino]butyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 59248153
2-[(2S,5R,8S,11S)-11-(3-carbamimidamidopropyl)-8-[4-[[5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-4-[[2-[2-[2-[2-[[4-((18F)fluoromethyl)benzoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 56643503
2-[(3S,9S,12R,15S)-15-benzyl-12-[4-[3-[2-[2-[2-[2-[3-[[7-[[[3-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14S)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-4-[[[3-[2-[2-[2-[2-[3-[4-[(2S,5R,11R,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-hydroxyphosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-9-(3-carbamimidamidopropyl)-2,5,8,11,14-pentaoxo-1,4,7,10-tetrazacyclopentadec-3-yl]acetic acid
CID 159188659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide?
The IUPAC name of (2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide (CID 166590078) is (2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN=[N+]=[N-])C(N)=O)C(N)=O)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])NC1=O.
What is the InChIKey of (2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide?
The InChIKey is RUZYRCCWXOYUFU-BULBJYPNSA-N. The full InChI is InChI=1S/C101H161N29O26S2/c1-68(131)119-84(97(144)121-74(87(102)134)22-10-11-36-118-130-112)67-158-157-66-83(88(103)135)120-86(133)31-38-145-40-42-147-44-46-149-48-50-151-52-54-153-56-58-155-60-61-156-59-57-154-55-53-152-51-49-150-47-45-148-43-41-146-39-37-113-85(132)30-29-79-93(140)127-80(63-69-16-4-2-5-17-69)95(142)128-81(64-70-18-6-3-7-19-70)96(143)129-82(65-71-27-28-72-20-8-9-21-73(72)62-71)94(141)125-78(26-15-35-117-101(110)111)91(138)123-76(24-13-33-115-99(106)107)89(136)122-75(23-12-32-114-98(104)105)90(137)124-77(92(139)126-79)25-14-34-116-100(108)109/h2-9,16-21,27-28,62,74-84H,10-15,22-26,29-61,63-67H2,1H3,(H2,102,134)(H2,103,135)(H,113,132)(H,119,131)(H,120,133)(H,121,144)(H,122,136)(H,123,138)(H,124,137)(H,125,141)(H,126,139)(H,127,140)(H,128,142)(H,129,143)(H4,104,105,114)(H4,106,107,115)(H4,108,109,116)(H4,110,111,117)/t74-,75-,76+,77+,78-,79-,80-,81+,82-,83-,84-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide?
(2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide has a molecular weight of 2261.71 g/mol, XLogP of -3.39, 80 rotatable bonds, 26 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-acetamido-3-[[(2R)-3-amino-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2S,5S,8R,11S,14S,17R,20S,23R)-5,8-dibenzyl-14,17,20,23-tetrakis(3-carbamimidamidopropyl)-11-(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]-6-azidohexanamide is sourced from PubChem (CID 166590078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).