[(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate

C91H132N4O25 — CID 163529995

IUPAC[(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate
SMILESCC[C@H]1OC(OCCOCCOCCOCCCC(=O)c2cc(NC(=O)CCCCCCCCC(=O)N3CC(C)(CO)C(C)(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)C3)cc(C(=O)CCCOCCOCCOCCOC3C[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)c2)[C@H](NC(C)=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C91H132N4O25/c1-13-80-62(2)63(3)84(92-64(4)97)88(120-80)115-52-50-113-48-46-111-44-42-109-40-24-28-79(103)70-53-69(78(102)27-23-39-108-41-43-110-45-47-112-49-51-114-81-56-71(57-116-66(6)99)86(118-67(7)100)87(119-68(8)101)85(81)93-65(5)98)54-75(55-70)94-82(104)29-21-16-14-15-17-22-30-83(105)95-58-89(9,60-96)90(10,59-95)61-117-91(72-25-19-18-20-26-72,73-31-35-76(106-11)36-32-73)74-33-37-77(107-12)38-34-74/h18-20,25-26,31-38,53-55,62-63,71,80-81,84-88,96H,13-17,21-24,27-30,39-52,56-61H2,1-12H3,(H,92,97)(H,93,98)(H,94,104)/t62-,63+,71-,80-,81?,84-,85+,86+,87-,88?,89?,90?/m1/s1
InChIKeyBNICZWDJESHQOJ-OVVUROKYSA-N
MW1682.06 g/mol
LogP10.91
Rot. Bonds56

About [(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate

[(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate (PubChem CID 163529995) has the molecular formula C91H132N4O25 and a molecular weight of 1682.06 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate
PubChem CID163529995
Molecular FormulaC91H132N4O25
Molecular Weight1682.06 g/mol
Exact Mass1680.92
IUPAC Name[(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate
SMILESCC[C@H]1OC(OCCOCCOCCOCCCC(=O)c2cc(NC(=O)CCCCCCCCC(=O)N3CC(C)(CO)C(C)(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)C3)cc(C(=O)CCCOCCOCCOCCOC3C[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)c2)[C@H](NC(C)=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C91H132N4O25/c1-13-80-62(2)63(3)84(92-64(4)97)88(120-80)115-52-50-113-48-46-111-44-42-109-40-24-28-79(103)70-53-69(78(102)27-23-39-108-41-43-110-45-47-112-49-51-114-81-56-71(57-116-66(6)99)86(118-67(7)100)87(119-68(8)101)85(81)93-65(5)98)54-75(55-70)94-82(104)29-21-16-14-15-17-22-30-83(105)95-58-89(9,60-96)90(10,59-95)61-117-91(72-25-19-18-20-26-72,73-31-35-76(106-11)36-32-73)74-33-37-77(107-12)38-34-74/h18-20,25-26,31-38,53-55,62-63,71,80-81,84-88,96H,13-17,21-24,27-30,39-52,56-61H2,1-12H3,(H,92,97)(H,93,98)(H,94,104)/t62-,63+,71-,80-,81?,84-,85+,86+,87-,88?,89?,90?/m1/s1
InChIKeyBNICZWDJESHQOJ-OVVUROKYSA-N
XLogP10.91
TPSA351.64 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds56
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001682.06
LogP ≤ 510.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate with MolForge

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Related Compounds

3-[[1-[10-[3-[4-[2-[2-[(2S,3R,4S,5R)-2-acetamido-3,4-diacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5S,6R)-4-acetyloxy-6-ethyl-5-methyl-3-(2-oxopropyl)oxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-10-oxodecanoyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methoxycarbonyloxy]propanoic acid
CID 163727358
[(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate
CID 163730044
[(2S,3R,4S,5R)-6-[2-[2-[[(2R)-2-[[(2S)-2-[3-[[(4R)-8-[2-[(3R,4S,5R,6S)-3-acetamido-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxyethoxy]-1-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxooctan-4-yl]amino]-3-oxopropyl]-7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropyl]amino]-4,7-dioxoheptanoyl]amino]-8-[2-[(3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyethoxy]-5-oxooctanoyl]amino]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 163575754
[(2S,3R,4S,5R)-5-acetamido-6-[2-[2-[[3-[3-[[(4S)-5-[[2-[3-[2-[2-[(3R,4S,5R,6S)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]anilino]-2-oxoethyl]amino]-4-[[4-[(3R,4S)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-2-oxopropyl]-5-[2-[2-[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]-4-acetyloxy-3-methyloxan-2-yl]methyl acetate
CID 159247882
CID 159168998
CID 159168998
CID 163985967
CID 163985967
12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid
CID 163482405
benzyl 25-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-14,25-dioxopentacosanoate
CID 163449926
4-[[3-[[10-[[1-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-7-(2-ethoxyethylamino)-4-[3-(2-ethoxyethylamino)-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-10-oxodecanoyl]amino]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]phenyl]methoxy]-4-oxobutanoate
CID 162711164
[(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[2-[2-[13-ethoxy-7-(6-ethoxy-3-oxohexyl)-7-[[15-[[12-[(3R,4S)-3-(hydroxymethyl)-4-(methoxymethyl)-3,4-dimethylpyrrolidin-1-yl]-12-oxododecyl]amino]-4,15-dioxopentadecanoyl]amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate
CID 158131918
2-[3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-5-[2-(4-hydroxypent-4-enoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 5-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 170191686
[5-acetamido-6-[11-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl-(2-hydroxyethyl)amino]-6,11-dioxoundecoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 161208274

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate?
The IUPAC name of [(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate (CID 163529995) is [(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate.
What is the SMILES notation for [(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate?
The canonical SMILES for [(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate is CC[C@H]1OC(OCCOCCOCCOCCCC(=O)c2cc(NC(=O)CCCCCCCCC(=O)N3CC(C)(CO)C(C)(COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)C3)cc(C(=O)CCCOCCOCCOCCOC3C[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)c2)[C@H](NC(C)=O)[C@@H](C)[C@H]1C.
What is the InChIKey of [(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate?
The InChIKey is BNICZWDJESHQOJ-OVVUROKYSA-N. The full InChI is InChI=1S/C91H132N4O25/c1-13-80-62(2)63(3)84(92-64(4)97)88(120-80)115-52-50-113-48-46-111-44-42-109-40-24-28-79(103)70-53-69(78(102)27-23-39-108-41-43-110-45-47-112-49-51-114-81-56-71(57-116-66(6)99)86(118-67(7)100)87(119-68(8)101)85(81)93-65(5)98)54-75(55-70)94-82(104)29-21-16-14-15-17-22-30-83(105)95-58-89(9,60-96)90(10,59-95)61-117-91(72-25-19-18-20-26-72,73-31-35-76(106-11)36-32-73)74-33-37-77(107-12)38-34-74/h18-20,25-26,31-38,53-55,62-63,71,80-81,84-88,96H,13-17,21-24,27-30,39-52,56-61H2,1-12H3,(H,92,97)(H,93,98)(H,94,104)/t62-,63+,71-,80-,81?,84-,85+,86+,87-,88?,89?,90?/m1/s1.
What are the key properties of [(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate?
[(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate has a molecular weight of 1682.06 g/mol, XLogP of 10.91, 56 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S)-4-acetamido-5-[2-[2-[2-[4-[3-[4-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethoxy]butanoyl]-5-[[10-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-10-oxodecanoyl]amino]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-2,3-diacetyloxycyclohexyl]methyl acetate is sourced from PubChem (CID 163529995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).