[2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate

C104H179N13O41P- — CID 149442778

IUPAC[2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate
SMILESCOP(=O)([O-])OCC(C)(CO)COCCCCCC(=O)CCCCCCCCCCC(=O)NCCCCCOc1cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1
InChIInChI=1S/C104H180N13O41P/c1-65(123)112-84-92(137)88(133)75(58-118)155-100(84)150-51-29-20-38-80(129)106-43-25-18-35-73(116-82(131)40-22-31-53-152-102-86(114-67(3)125)94(139)90(135)77(60-120)157-102)98(143)110-47-45-108-96(141)69-55-70(57-72(56-69)149-50-28-14-24-42-105-79(128)37-17-12-10-8-7-9-11-15-33-71(127)34-16-13-27-49-148-63-104(5,62-122)64-154-159(145,146)147-6)97(142)109-46-48-111-99(144)74(117-83(132)41-23-32-54-153-103-87(115-68(4)126)95(140)91(136)78(61-121)158-103)36-19-26-44-107-81(130)39-21-30-52-151-101-85(113-66(2)124)93(138)89(134)76(59-119)156-101/h55-57,73-78,84-95,100-103,118-122,133-140H,7-54,58-64H2,1-6H3,(H,105,128)(H,106,129)(H,107,130)(H,108,141)(H,109,142)(H,110,143)(H,111,144)(H,112,123)(H,113,124)(H,114,125)(H,115,126)(H,116,131)(H,117,132)(H,145,146)/p-1/t73-,74-,75?,76?,77?,78?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?,100?,101?,102?,103?,104?/m0/s1
InChIKeyYWBTYDWBIKLPGV-AILVJDPBSA-M
MW2298.60 g/mol
LogP-3.71
Rot. Bonds85

About [2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate

[2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate (PubChem CID 149442778) has the molecular formula C104H179N13O41P- and a molecular weight of 2298.60 g/mol. Its IUPAC name is [2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate.

Molecular Properties

Compound Name[2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate
PubChem CID149442778
Molecular FormulaC104H179N13O41P-
Molecular Weight2298.60 g/mol
Exact Mass2297.21
IUPAC Name[2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate
SMILESCOP(=O)([O-])OCC(C)(CO)COCCCCCC(=O)CCCCCCCCCCC(=O)NCCCCCOc1cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1
InChIInChI=1S/C104H180N13O41P/c1-65(123)112-84-92(137)88(133)75(58-118)155-100(84)150-51-29-20-38-80(129)106-43-25-18-35-73(116-82(131)40-22-31-53-152-102-86(114-67(3)125)94(139)90(135)77(60-120)157-102)98(143)110-47-45-108-96(141)69-55-70(57-72(56-69)149-50-28-14-24-42-105-79(128)37-17-12-10-8-7-9-11-15-33-71(127)34-16-13-27-49-148-63-104(5,62-122)64-154-159(145,146)147-6)97(142)109-46-48-111-99(144)74(117-83(132)41-23-32-54-153-103-87(115-68(4)126)95(140)91(136)78(61-121)158-103)36-19-26-44-107-81(130)39-21-30-52-151-101-85(113-66(2)124)93(138)89(134)76(59-119)156-101/h55-57,73-78,84-95,100-103,118-122,133-140H,7-54,58-64H2,1-6H3,(H,105,128)(H,106,129)(H,107,130)(H,108,141)(H,109,142)(H,110,143)(H,111,144)(H,112,123)(H,113,124)(H,114,125)(H,115,126)(H,116,131)(H,117,132)(H,145,146)/p-1/t73-,74-,75?,76?,77?,78?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?,100?,101?,102?,103?,104?/m0/s1
InChIKeyYWBTYDWBIKLPGV-AILVJDPBSA-M
XLogP-3.71
TPSA809.25 Ų
H-Bond Donors26
H-Bond Acceptors41
Rotatable Bonds85
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002298.60
LogP ≤ 5-3.71
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze [2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate with MolForge

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Related Compounds

3-[[12-[2-[3-[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]ethylcarbamoyl]phenoxy]ethylamino]-12-oxododecanoyl]amino]propyl methyl phosphate
CID 140965725
[4-[[(2S)-2-[[12-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-12-oxododecanoyl]amino]-3-hydroxypropanoyl]amino]cyclohexyl] methyl phosphate
CID 140965771
7-[1-[[3-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-3-oxopropyl]amino]-3-carboxy-1-oxopropan-2-yl]sulfanylheptyl methyl phosphate
CID 140965734
4-[[6-[2-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid
CID 140965770
[5-acetamido-6-[5-[[(5S)-5-[5-(3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl)oxypentanoylamino]-6-[2-[[3-[2-[[(2S)-2,6-bis[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]-5-[2-[[12-[3-[2-(hydroxymethyl)-2-methylbutoxy]propylamino]-12-oxododecanoyl]amino]ethoxy]benzoyl]amino]ethylamino]-6-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate
CID 165049746
2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 165380217
6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate
CID 122548711
12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide
CID 130398399
2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide
CID 118054765
4-[[6-[2-[3,5-bis[[1,5-bis[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]carbamoyl]phenoxy]ethylamino]-6-oxohexyl]amino]-3-[6-[hydroxy(methoxy)phosphoryl]oxyhexylsulfanyl]-4-oxobutanoic acid
CID 140965681
6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[6-[(2-methoxyethylamino)methylamino]-6-oxohexyl]hexanamide
CID 155322235
2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(2-methylpropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 137410424

Frequently Asked Questions

What is the IUPAC name of [2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate?
The IUPAC name of [2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate (CID 149442778) is [2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate.
What is the SMILES notation for [2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate?
The canonical SMILES for [2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate is COP(=O)([O-])OCC(C)(CO)COCCCCCC(=O)CCCCCCCCCCC(=O)NCCCCCOc1cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)cc(C(=O)NCCNC(=O)[C@H](CCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)NC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)c1.
What is the InChIKey of [2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate?
The InChIKey is YWBTYDWBIKLPGV-AILVJDPBSA-M. The full InChI is InChI=1S/C104H180N13O41P/c1-65(123)112-84-92(137)88(133)75(58-118)155-100(84)150-51-29-20-38-80(129)106-43-25-18-35-73(116-82(131)40-22-31-53-152-102-86(114-67(3)125)94(139)90(135)77(60-120)157-102)98(143)110-47-45-108-96(141)69-55-70(57-72(56-69)149-50-28-14-24-42-105-79(128)37-17-12-10-8-7-9-11-15-33-71(127)34-16-13-27-49-148-63-104(5,62-122)64-154-159(145,146)147-6)97(142)109-46-48-111-99(144)74(117-83(132)41-23-32-54-153-103-87(115-68(4)126)95(140)91(136)78(61-121)158-103)36-19-26-44-107-81(130)39-21-30-52-151-101-85(113-66(2)124)93(138)89(134)76(59-119)156-101/h55-57,73-78,84-95,100-103,118-122,133-140H,7-54,58-64H2,1-6H3,(H,105,128)(H,106,129)(H,107,130)(H,108,141)(H,109,142)(H,110,143)(H,111,144)(H,112,123)(H,113,124)(H,114,125)(H,115,126)(H,116,131)(H,117,132)(H,145,146)/p-1/t73-,74-,75?,76?,77?,78?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?,100?,101?,102?,103?,104?/m0/s1.
What are the key properties of [2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate?
[2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate has a molecular weight of 2298.60 g/mol, XLogP of -3.71, 85 rotatable bonds, 26 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[17-[5-[3,5-bis[2-[[(2S)-2,6-bis[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]ethylcarbamoyl]phenoxy]pentylamino]-6,17-dioxoheptadecoxy]methyl]-3-hydroxy-2-methylpropyl] methyl phosphate is sourced from PubChem (CID 149442778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).