3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide

C113H186N20O41 — CID 164779137

IUPAC3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide
SMILESCCCCCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cccc(-c2ccc(OCC(=O)NCCCO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)C(O)[C@@H]5O)C4O)[C@H](O)C3NC(C)=O)cc2)c1)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CN)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/C113H186N20O41/c1-7-8-9-10-11-15-22-74(100(149)125-78(30-36-117)105(154)133-89(67(5)138)110(159)131-82(60-118)108(157)128-79-31-38-120-109(158)88(66(4)137)132-104(153)77(29-35-116)126-101(150)75(27-33-114)127-106(155)80(57-65(2)3)129-107(156)81(58-69-18-13-12-14-19-69)130-102(151)76(28-34-115)124-103(79)152)123-86(140)32-41-160-43-45-162-47-49-164-51-53-166-55-56-167-54-52-165-50-48-163-46-44-161-42-39-121-99(148)72-21-16-20-71(59-72)70-23-25-73(26-24-70)169-64-87(141)119-37-17-40-168-111-90(122-68(6)139)93(144)97(85(63-136)172-111)173-113-96(147)98(92(143)84(62-135)171-113)174-112-95(146)94(145)91(142)83(61-134)170-112/h12-14,16,18-21,23-26,59,65-67,74-85,88-98,111-113,134-138,142-147H,7-11,15,17,22,27-58,60-64,114-118H2,1-6H3,(H,119,141)(H,120,158)(H,121,148)(H,122,139)(H,123,140)(H,124,152)(H,125,149)(H,126,150)(H,127,155)(H,128,157)(H,129,156)(H,130,151)(H,131,159)(H,132,153)(H,133,154)/t66-,67-,74+,75+,76+,77+,78+,79+,80+,81-,82+,83?,84?,85?,88+,89+,90?,91+,92+,93-,94?,95+,96?,97-,98+,111-,112-,113+/m1/s1
InChIKeySWAPLCBZAHDKSH-ANQICHDOSA-N
MW2480.83 g/mol
LogP-10.89
Rot. Bonds76

About 3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide

3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide (PubChem CID 164779137) has the molecular formula C113H186N20O41 and a molecular weight of 2480.83 g/mol. Its IUPAC name is 3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide.

Molecular Properties

Compound Name3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide
PubChem CID164779137
Molecular FormulaC113H186N20O41
Molecular Weight2480.83 g/mol
Exact Mass2479.31
IUPAC Name3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide
SMILESCCCCCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cccc(-c2ccc(OCC(=O)NCCCO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)C(O)[C@@H]5O)C4O)[C@H](O)C3NC(C)=O)cc2)c1)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CN)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/C113H186N20O41/c1-7-8-9-10-11-15-22-74(100(149)125-78(30-36-117)105(154)133-89(67(5)138)110(159)131-82(60-118)108(157)128-79-31-38-120-109(158)88(66(4)137)132-104(153)77(29-35-116)126-101(150)75(27-33-114)127-106(155)80(57-65(2)3)129-107(156)81(58-69-18-13-12-14-19-69)130-102(151)76(28-34-115)124-103(79)152)123-86(140)32-41-160-43-45-162-47-49-164-51-53-166-55-56-167-54-52-165-50-48-163-46-44-161-42-39-121-99(148)72-21-16-20-71(59-72)70-23-25-73(26-24-70)169-64-87(141)119-37-17-40-168-111-90(122-68(6)139)93(144)97(85(63-136)172-111)173-113-96(147)98(92(143)84(62-135)171-113)174-112-95(146)94(145)91(142)83(61-134)170-112/h12-14,16,18-21,23-26,59,65-67,74-85,88-98,111-113,134-138,142-147H,7-11,15,17,22,27-58,60-64,114-118H2,1-6H3,(H,119,141)(H,120,158)(H,121,148)(H,122,139)(H,123,140)(H,124,152)(H,125,149)(H,126,150)(H,127,155)(H,128,157)(H,129,156)(H,130,151)(H,131,159)(H,132,153)(H,133,154)/t66-,67-,74+,75+,76+,77+,78+,79+,80+,81-,82+,83?,84?,85?,88+,89+,90?,91+,92+,93-,94?,95+,96?,97-,98+,111-,112-,113+/m1/s1
InChIKeySWAPLCBZAHDKSH-ANQICHDOSA-N
XLogP-10.89
TPSA927.58 Ų
H-Bond Donors31
H-Bond Acceptors46
Rotatable Bonds76
Heavy Atoms174
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002480.83
LogP ≤ 5-10.89
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide?
The IUPAC name of 3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide (CID 164779137) is 3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide.
What is the SMILES notation for 3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide?
The canonical SMILES for 3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide is CCCCCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cccc(-c2ccc(OCC(=O)NCCCO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)C(O)[C@@H]5O)C4O)[C@H](O)C3NC(C)=O)cc2)c1)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CN)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-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide?
The InChIKey is SWAPLCBZAHDKSH-ANQICHDOSA-N. The full InChI is InChI=1S/C113H186N20O41/c1-7-8-9-10-11-15-22-74(100(149)125-78(30-36-117)105(154)133-89(67(5)138)110(159)131-82(60-118)108(157)128-79-31-38-120-109(158)88(66(4)137)132-104(153)77(29-35-116)126-101(150)75(27-33-114)127-106(155)80(57-65(2)3)129-107(156)81(58-69-18-13-12-14-19-69)130-102(151)76(28-34-115)124-103(79)152)123-86(140)32-41-160-43-45-162-47-49-164-51-53-166-55-56-167-54-52-165-50-48-163-46-44-161-42-39-121-99(148)72-21-16-20-71(59-72)70-23-25-73(26-24-70)169-64-87(141)119-37-17-40-168-111-90(122-68(6)139)93(144)97(85(63-136)172-111)173-113-96(147)98(92(143)84(62-135)171-113)174-112-95(146)94(145)91(142)83(61-134)170-112/h12-14,16,18-21,23-26,59,65-67,74-85,88-98,111-113,134-138,142-147H,7-11,15,17,22,27-58,60-64,114-118H2,1-6H3,(H,119,141)(H,120,158)(H,121,148)(H,122,139)(H,123,140)(H,124,152)(H,125,149)(H,126,150)(H,127,155)(H,128,157)(H,129,156)(H,130,151)(H,131,159)(H,132,153)(H,133,154)/t66-,67-,74+,75+,76+,77+,78+,79+,80+,81-,82+,83?,84?,85?,88+,89+,90?,91+,92+,93-,94?,95+,96?,97-,98+,111-,112-,113+/m1/s1.
What are the key properties of 3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide?
3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide has a molecular weight of 2480.83 g/mol, XLogP of -10.89, 76 rotatable bonds, 31 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-2-oxoethoxy]phenyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-3-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]propan-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]benzamide is sourced from PubChem (CID 164779137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).