methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate

C57H74N4O19 — CID 176706206

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2CNC(=O)CCNC(=O)COC2(CNC(=O)OCC3c4ccccc4-c4ccccc43)CN(C(=O)CCC(C)(C)OCCC(C)(C)OC)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C57H74N4O19/c1-34(63)76-48-49(77-35(2)64)51(78-36(3)65)53(80-50(48)52(69)71-8)79-44-19-18-37(28-62)26-38(44)27-59-45(66)21-24-58-46(67)30-75-57(32-61(33-57)47(68)20-22-56(6,7)74-25-23-55(4,5)72-9)31-60-54(70)73-29-43-41-16-12-10-14-39(41)40-15-11-13-17-42(40)43/h10-19,26,43,48-51,53,62H,20-25,27-33H2,1-9H3,(H,58,67)(H,59,66)(H,60,70)/t48-,49-,50-,51+,53+/m0/s1
InChIKeyHEKWJMHNZMVNCK-KFZILWKBSA-N
MW1119.23 g/mol
LogP3.90
Rot. Bonds27

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate (PubChem CID 176706206) has the molecular formula C57H74N4O19 and a molecular weight of 1119.23 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
PubChem CID176706206
Molecular FormulaC57H74N4O19
Molecular Weight1119.23 g/mol
Exact Mass1118.49
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2CNC(=O)CCNC(=O)COC2(CNC(=O)OCC3c4ccccc4-c4ccccc43)CN(C(=O)CCC(C)(C)OCCC(C)(C)OC)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C57H74N4O19/c1-34(63)76-48-49(77-35(2)64)51(78-36(3)65)53(80-50(48)52(69)71-8)79-44-19-18-37(28-62)26-38(44)27-59-45(66)21-24-58-46(67)30-75-57(32-61(33-57)47(68)20-22-56(6,7)74-25-23-55(4,5)72-9)31-60-54(70)73-29-43-41-16-12-10-14-39(41)40-15-11-13-17-42(40)43/h10-19,26,43,48-51,53,62H,20-25,27-33H2,1-9H3,(H,58,67)(H,59,66)(H,60,70)/t48-,49-,50-,51+,53+/m0/s1
InChIKeyHEKWJMHNZMVNCK-KFZILWKBSA-N
XLogP3.90
TPSA288.42 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.23
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate with MolForge

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Related Compounds

[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate
CID 118191071
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 155012685
methyl (2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 129079935
methyl 3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 72569808
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 121396580
methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[4-[[3-[4-[4-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]butyl]piperidine-1-carbonyl]phenyl]carbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-4,5-dimethyloxane-2-carboxylate
CID 158994998
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate
CID 158320920
methyl (2S,3S,4R,5R,6S)-3-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrobenzoyl)oxymethyl]phenoxy]-4,5-dimethyloxane-2-carboxylate
CID 159870852
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxane-2-carboxylate
CID 170982549
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 121386858
2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
CID 121376194
methyl 3,4,5-triacetyloxy-6-[4-amino-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 138519498

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate (CID 176706206) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(CO)cc2CNC(=O)CCNC(=O)COC2(CNC(=O)OCC3c4ccccc4-c4ccccc43)CN(C(=O)CCC(C)(C)OCCC(C)(C)OC)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
The InChIKey is HEKWJMHNZMVNCK-KFZILWKBSA-N. The full InChI is InChI=1S/C57H74N4O19/c1-34(63)76-48-49(77-35(2)64)51(78-36(3)65)53(80-50(48)52(69)71-8)79-44-19-18-37(28-62)26-38(44)27-59-45(66)21-24-58-46(67)30-75-57(32-61(33-57)47(68)20-22-56(6,7)74-25-23-55(4,5)72-9)31-60-54(70)73-29-43-41-16-12-10-14-39(41)40-15-11-13-17-42(40)43/h10-19,26,43,48-51,53,62H,20-25,27-33H2,1-9H3,(H,58,67)(H,59,66)(H,60,70)/t48-,49-,50-,51+,53+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate has a molecular weight of 1119.23 g/mol, XLogP of 3.90, 27 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[3-[[2-[3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-1-[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]azetidin-3-yl]oxyacetyl]amino]propanoylamino]methyl]-4-(hydroxymethyl)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 176706206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).