3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide

C115H190N20O40 — CID 164779132

IUPAC3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide
SMILESCCCCCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cc(OCC(=O)NCCCO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](C[C@H]4OC(CO)[C@H](O)C(O)[C@@H]4O)C3O)[C@H](O)C2NC(C)=O)cc(-c2ccccc2)c1)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChIInChI=1S/C115H190N20O40/c1-7-8-9-10-11-18-24-77(103(151)127-82(29-36-120)109(157)135-93(69(5)140)113(161)131-80(27-34-118)105(153)130-83-30-38-122-112(160)92(68(4)139)134-108(156)81(28-35-119)128-104(152)78(25-32-116)129-110(158)84(57-67(2)3)132-111(159)85(58-71-20-14-12-15-21-71)133-106(154)79(26-33-117)126-107(83)155)125-90(142)31-41-162-43-45-164-47-49-166-51-53-168-55-56-169-54-52-167-50-48-165-46-44-163-42-39-123-102(150)74-59-73(72-22-16-13-17-23-72)60-75(61-74)171-66-91(143)121-37-19-40-170-114-94(124-70(6)141)99(148)101(89(65-138)174-114)175-115-96(145)76(95(144)87(63-136)173-115)62-86-97(146)100(149)98(147)88(64-137)172-86/h12-17,20-23,59-61,67-69,76-89,92-101,114-115,136-140,144-149H,7-11,18-19,24-58,62-66,116-120H2,1-6H3,(H,121,143)(H,122,160)(H,123,150)(H,124,141)(H,125,142)(H,126,155)(H,127,151)(H,128,152)(H,129,158)(H,130,153)(H,131,161)(H,132,159)(H,133,154)(H,134,156)(H,135,157)/t68-,69-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86-,87?,88?,89?,92+,93+,94?,95-,96?,97-,98+,99-,100?,101-,114-,115+/m1/s1
InChIKeyGWQFASRXDCRYIN-WAOVPBLWSA-N
MW2492.88 g/mol
LogP-9.84
Rot. Bonds77

About 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide

3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide (PubChem CID 164779132) has the molecular formula C115H190N20O40 and a molecular weight of 2492.88 g/mol. Its IUPAC name is 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide.

Molecular Properties

Compound Name3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide
PubChem CID164779132
Molecular FormulaC115H190N20O40
Molecular Weight2492.88 g/mol
Exact Mass2491.34
IUPAC Name3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide
SMILESCCCCCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cc(OCC(=O)NCCCO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](C[C@H]4OC(CO)[C@H](O)C(O)[C@@H]4O)C3O)[C@H](O)C2NC(C)=O)cc(-c2ccccc2)c1)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChIInChI=1S/C115H190N20O40/c1-7-8-9-10-11-18-24-77(103(151)127-82(29-36-120)109(157)135-93(69(5)140)113(161)131-80(27-34-118)105(153)130-83-30-38-122-112(160)92(68(4)139)134-108(156)81(28-35-119)128-104(152)78(25-32-116)129-110(158)84(57-67(2)3)132-111(159)85(58-71-20-14-12-15-21-71)133-106(154)79(26-33-117)126-107(83)155)125-90(142)31-41-162-43-45-164-47-49-166-51-53-168-55-56-169-54-52-167-50-48-165-46-44-163-42-39-123-102(150)74-59-73(72-22-16-13-17-23-72)60-75(61-74)171-66-91(143)121-37-19-40-170-114-94(124-70(6)141)99(148)101(89(65-138)174-114)175-115-96(145)76(95(144)87(63-136)173-115)62-86-97(146)100(149)98(147)88(64-137)172-86/h12-17,20-23,59-61,67-69,76-89,92-101,114-115,136-140,144-149H,7-11,18-19,24-58,62-66,116-120H2,1-6H3,(H,121,143)(H,122,160)(H,123,150)(H,124,141)(H,125,142)(H,126,155)(H,127,151)(H,128,152)(H,129,158)(H,130,153)(H,131,161)(H,132,159)(H,133,154)(H,134,156)(H,135,157)/t68-,69-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86-,87?,88?,89?,92+,93+,94?,95-,96?,97-,98+,99-,100?,101-,114-,115+/m1/s1
InChIKeyGWQFASRXDCRYIN-WAOVPBLWSA-N
XLogP-9.84
TPSA918.35 Ų
H-Bond Donors31
H-Bond Acceptors45
Rotatable Bonds77
Heavy Atoms175
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002492.88
LogP ≤ 5-9.84
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide?
The IUPAC name of 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide (CID 164779132) is 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide.
What is the SMILES notation for 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide?
The canonical SMILES for 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide is CCCCCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cc(OCC(=O)NCCCO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](C[C@H]4OC(CO)[C@H](O)C(O)[C@@H]4O)C3O)[C@H](O)C2NC(C)=O)cc(-c2ccccc2)c1)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O.
What is the InChIKey of 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide?
The InChIKey is GWQFASRXDCRYIN-WAOVPBLWSA-N. The full InChI is InChI=1S/C115H190N20O40/c1-7-8-9-10-11-18-24-77(103(151)127-82(29-36-120)109(157)135-93(69(5)140)113(161)131-80(27-34-118)105(153)130-83-30-38-122-112(160)92(68(4)139)134-108(156)81(28-35-119)128-104(152)78(25-32-116)129-110(158)84(57-67(2)3)132-111(159)85(58-71-20-14-12-15-21-71)133-106(154)79(26-33-117)126-107(83)155)125-90(142)31-41-162-43-45-164-47-49-166-51-53-168-55-56-169-54-52-167-50-48-165-46-44-163-42-39-123-102(150)74-59-73(72-22-16-13-17-23-72)60-75(61-74)171-66-91(143)121-37-19-40-170-114-94(124-70(6)141)99(148)101(89(65-138)174-114)175-115-96(145)76(95(144)87(63-136)173-115)62-86-97(146)100(149)98(147)88(64-137)172-86/h12-17,20-23,59-61,67-69,76-89,92-101,114-115,136-140,144-149H,7-11,18-19,24-58,62-66,116-120H2,1-6H3,(H,121,143)(H,122,160)(H,123,150)(H,124,141)(H,125,142)(H,126,155)(H,127,151)(H,128,152)(H,129,158)(H,130,153)(H,131,161)(H,132,159)(H,133,154)(H,134,156)(H,135,157)/t68-,69-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86-,87?,88?,89?,92+,93+,94?,95-,96?,97-,98+,99-,100?,101-,114-,115+/m1/s1.
What are the key properties of 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide?
3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide has a molecular weight of 2492.88 g/mol, XLogP of -9.84, 77 rotatable bonds, 31 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxodecan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-phenylbenzamide is sourced from PubChem (CID 164779132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).