benzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate

C194H346N22O76 — CID 165053913

IUPACbenzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCN)NC(=O)COCCOCCOCCOCCOCCN.CC(C)(C)OC(=O)NOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCN=[N+]=[N-])NC(=O)COCCOCCOCCOCCOCCN=[N+]=[N-].CC(C)(C)OC(=O)NOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@@H](N)CCCCN.CC(C)(C)OC(=O)NOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C52H85N3O19.C42H79N9O18.C42H83N5O18.C36H73N3O15.C22H26N2O6/c1-52(2,3)74-51(59)55-73-42-41-70-40-39-69-38-37-68-36-35-67-34-33-66-32-31-65-30-29-64-28-27-63-26-25-62-24-23-61-22-21-60-20-12-18-48(56)47(54-50(58)72-44-46-15-8-5-9-16-46)17-10-11-19-53-49(57)71-43-45-13-6-4-7-14-45;1-42(2,3)69-41(55)49-68-34-33-65-18-15-56-12-6-8-38(52)37(48-40(54)36-67-32-30-64-28-26-62-24-22-60-20-17-58-14-11-47-51-44)7-4-5-9-45-39(53)35-66-31-29-63-27-25-61-23-21-59-19-16-57-13-10-46-50-43;1-42(2,3)65-41(51)47-64-34-33-61-18-15-52-12-6-8-38(48)37(46-40(50)36-63-32-30-60-28-26-58-24-22-56-20-17-54-14-10-44)7-4-5-11-45-39(49)35-62-31-29-59-27-25-57-23-21-55-19-16-53-13-9-43;1-36(2,3)54-35(41)39-53-32-31-52-30-29-51-28-27-50-26-25-49-24-23-48-22-21-47-20-19-46-18-17-45-16-15-44-14-13-43-12-11-42-10-6-8-34(40)33(38)7-4-5-9-37;25-20(26)19(24-22(28)30-16-18-11-5-2-6-12-18)13-7-8-14-23-21(27)29-15-17-9-3-1-4-10-17/h4-9,13-16,47H,10-12,17-44H2,1-3H3,(H,53,57)(H,54,58)(H,55,59);37H,4-36H2,1-3H3,(H,45,53)(H,48,54)(H,49,55);37H,4-36,43-44H2,1-3H3,(H,45,49)(H,46,50)(H,47,51);33H,4-32,37-38H2,1-3H3,(H,39,41);1-6,9-12,19H,7-8,13-16H2,(H,23,27)(H,24,28)(H,25,26)/t47-;2*37-;33-;19-/m00000/s1
InChIKeyQCDWRJNVKSSYQP-MLQYJBLYSA-N
MW4202.98 g/mol
LogP12.32
Rot. Bonds205

About benzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate

benzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate (PubChem CID 165053913) has the molecular formula C194H346N22O76 and a molecular weight of 4202.98 g/mol. Its IUPAC name is benzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
PubChem CID165053913
Molecular FormulaC194H346N22O76
Molecular Weight4202.98 g/mol
Exact Mass4200.39
IUPAC Namebenzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCN)NC(=O)COCCOCCOCCOCCOCCN.CC(C)(C)OC(=O)NOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCN=[N+]=[N-])NC(=O)COCCOCCOCCOCCOCCN=[N+]=[N-].CC(C)(C)OC(=O)NOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@@H](N)CCCCN.CC(C)(C)OC(=O)NOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C52H85N3O19.C42H79N9O18.C42H83N5O18.C36H73N3O15.C22H26N2O6/c1-52(2,3)74-51(59)55-73-42-41-70-40-39-69-38-37-68-36-35-67-34-33-66-32-31-65-30-29-64-28-27-63-26-25-62-24-23-61-22-21-60-20-12-18-48(56)47(54-50(58)72-44-46-15-8-5-9-16-46)17-10-11-19-53-49(57)71-43-45-13-6-4-7-14-45;1-42(2,3)69-41(55)49-68-34-33-65-18-15-56-12-6-8-38(52)37(48-40(54)36-67-32-30-64-28-26-62-24-22-60-20-17-58-14-11-47-51-44)7-4-5-9-45-39(53)35-66-31-29-63-27-25-61-23-21-59-19-16-57-13-10-46-50-43;1-42(2,3)65-41(51)47-64-34-33-61-18-15-52-12-6-8-38(48)37(46-40(50)36-63-32-30-60-28-26-58-24-22-56-20-17-54-14-10-44)7-4-5-11-45-39(49)35-62-31-29-59-27-25-57-23-21-55-19-16-53-13-9-43;1-36(2,3)54-35(41)39-53-32-31-52-30-29-51-28-27-50-26-25-49-24-23-48-22-21-47-20-19-46-18-17-45-16-15-44-14-13-43-12-11-42-10-6-8-34(40)33(38)7-4-5-9-37;25-20(26)19(24-22(28)30-16-18-11-5-2-6-12-18)13-7-8-14-23-21(27)29-15-17-9-3-1-4-10-17/h4-9,13-16,47H,10-12,17-44H2,1-3H3,(H,53,57)(H,54,58)(H,55,59);37H,4-36H2,1-3H3,(H,45,53)(H,48,54)(H,49,55);37H,4-36,43-44H2,1-3H3,(H,45,49)(H,46,50)(H,47,51);33H,4-32,37-38H2,1-3H3,(H,39,41);1-6,9-12,19H,7-8,13-16H2,(H,23,27)(H,24,28)(H,25,26)/t47-;2*37-;33-;19-/m00000/s1
InChIKeyQCDWRJNVKSSYQP-MLQYJBLYSA-N
XLogP12.32
TPSA1191.72 Ų
H-Bond Donors17
H-Bond Acceptors81
Rotatable Bonds205
Heavy Atoms292
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004202.98
LogP ≤ 512.32
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1081

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Analyze benzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate with MolForge

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Related Compounds

tert-butyl (4R)-4-amino-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate;tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate;tert-butyl (4S,7R)-7,11-diamino-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate;6-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (3S)-3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]hexanedioate;tert-butyl (4S,7R)-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxo-7,11-bis(phenylmethoxycarbonylamino)undecanoate;(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;9H-fluoren-9-ylmethyl deuterioformate;(2S)-2-[(2-methylpropan-2-yl)oxyamino]pentanedioic acid
CID 165009843
tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate
CID 162224366
tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 158029388
benzyl (3R)-3-[[(5S)-5-[[(2R)-2-ethyl-4-oxo-4-phenylmethoxybutanoyl]amino]-9-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]-6-oxononyl]carbamoyl]pentanoate
CID 159527031
benzyl N-[(5S,8R)-8-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-6-oxo-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;benzyl N-[(5S,8R)-6-oxo-8-[3-[2-[2-[3-[3-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-1,12-bis(phenylmethoxycarbonylamino)dodecan-5-yl]carbamate;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-oxononanamide;(2R,5S)-5,9-diamino-2-(4-aminobutyl)-N-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-4-oxononanamide
CID 157371163
benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate
CID 146789670
(2S)-2-[[2-[2-[[2-(2-aminoethoxy)acetyl]amino]ethoxy]acetyl]amino]-6-[[2-(2-azidoethoxy)acetyl]amino]-N-[2-(2-azidoethoxy)ethyl]hexanamide
CID 177101607
benzyl N-[(2S)-1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 166915980
tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate
CID 161302032
benzyl N-[(5S)-6-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamate;tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate;tert-butyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate;N-[(5S)-5,7-diamino-6-oxoheptyl]-2-(2,5-dioxopyrrol-1-yl)acetamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 161305877
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate
CID 158937043

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate?
The IUPAC name of benzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate (CID 165053913) is benzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate.
What is the SMILES notation for benzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate?
The canonical SMILES for benzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate is CC(C)(C)OC(=O)NOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCN)NC(=O)COCCOCCOCCOCCOCCN.CC(C)(C)OC(=O)NOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCN=[N+]=[N-])NC(=O)COCCOCCOCCOCCOCCN=[N+]=[N-].CC(C)(C)OC(=O)NOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@@H](N)CCCCN.CC(C)(C)OC(=O)NOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate?
The InChIKey is QCDWRJNVKSSYQP-MLQYJBLYSA-N. The full InChI is InChI=1S/C52H85N3O19.C42H79N9O18.C42H83N5O18.C36H73N3O15.C22H26N2O6/c1-52(2,3)74-51(59)55-73-42-41-70-40-39-69-38-37-68-36-35-67-34-33-66-32-31-65-30-29-64-28-27-63-26-25-62-24-23-61-22-21-60-20-12-18-48(56)47(54-50(58)72-44-46-15-8-5-9-16-46)17-10-11-19-53-49(57)71-43-45-13-6-4-7-14-45;1-42(2,3)69-41(55)49-68-34-33-65-18-15-56-12-6-8-38(52)37(48-40(54)36-67-32-30-64-28-26-62-24-22-60-20-17-58-14-11-47-51-44)7-4-5-9-45-39(53)35-66-31-29-63-27-25-61-23-21-59-19-16-57-13-10-46-50-43;1-42(2,3)65-41(51)47-64-34-33-61-18-15-52-12-6-8-38(48)37(46-40(50)36-63-32-30-60-28-26-58-24-22-56-20-17-54-14-10-44)7-4-5-11-45-39(49)35-62-31-29-59-27-25-57-23-21-55-19-16-53-13-9-43;1-36(2,3)54-35(41)39-53-32-31-52-30-29-51-28-27-50-26-25-49-24-23-48-22-21-47-20-19-46-18-17-45-16-15-44-14-13-43-12-11-42-10-6-8-34(40)33(38)7-4-5-9-37;25-20(26)19(24-22(28)30-16-18-11-5-2-6-12-18)13-7-8-14-23-21(27)29-15-17-9-3-1-4-10-17/h4-9,13-16,47H,10-12,17-44H2,1-3H3,(H,53,57)(H,54,58)(H,55,59);37H,4-36H2,1-3H3,(H,45,53)(H,48,54)(H,49,55);37H,4-36,43-44H2,1-3H3,(H,45,49)(H,46,50)(H,47,51);33H,4-32,37-38H2,1-3H3,(H,39,41);1-6,9-12,19H,7-8,13-16H2,(H,23,27)(H,24,28)(H,25,26)/t47-;2*37-;33-;19-/m00000/s1.
What are the key properties of benzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate?
benzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate has a molecular weight of 4202.98 g/mol, XLogP of 12.32, 205 rotatable bonds, 17 hydrogen bond donors, and 81 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-9-(phenylmethoxycarbonylamino)nonan-5-yl]carbamate;(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoic acid;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[(5S)-5,9-bis[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-oxononoxy]ethoxy]ethoxy]carbamate;tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(5S)-5,9-diamino-4-oxononoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate is sourced from PubChem (CID 165053913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).