methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate

C34H43N3O15 — CID 163813539

IUPACmethyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
SMILESCOC(=O)C1O[C@H](Oc2ccc(COC(=O)N(CCN(C)C)COCCc3ccccc3)cc2[N+](=O)[O-])C(OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C34H43N3O15/c1-21(38)48-28-29(49-22(2)39)31(50-23(3)40)33(52-30(28)32(41)45-6)51-27-13-12-25(18-26(27)37(43)44)19-47-34(42)36(16-15-35(4)5)20-46-17-14-24-10-8-7-9-11-24/h7-13,18,28-31,33H,14-17,19-20H2,1-6H3/t28?,29-,30?,31?,33-/m0/s1
InChIKeyNPINNQIVCYFDAW-VSCVHJNGSA-N
MW733.72 g/mol
LogP2.38
Rot. Bonds17

About methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate

methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate (PubChem CID 163813539) has the molecular formula C34H43N3O15 and a molecular weight of 733.72 g/mol. Its IUPAC name is methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
PubChem CID163813539
Molecular FormulaC34H43N3O15
Molecular Weight733.72 g/mol
Exact Mass733.27
IUPAC Namemethyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
SMILESCOC(=O)C1O[C@H](Oc2ccc(COC(=O)N(CCN(C)C)COCCc3ccccc3)cc2[N+](=O)[O-])C(OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C34H43N3O15/c1-21(38)48-28-29(49-22(2)39)31(50-23(3)40)33(52-30(28)32(41)45-6)51-27-13-12-25(18-26(27)37(43)44)19-47-34(42)36(16-15-35(4)5)20-46-17-14-24-10-8-7-9-11-24/h7-13,18,28-31,33H,14-17,19-20H2,1-6H3/t28?,29-,30?,31?,33-/m0/s1
InChIKeyNPINNQIVCYFDAW-VSCVHJNGSA-N
XLogP2.38
TPSA208.81 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.72
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (4S,6R)-3,4,5-triacetyloxy-6-[2-amino-4-[[2-(dimethylamino)ethyl-(2-phenylethylsulfanylmethyl)carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 163428458
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 11061121
methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 121366701
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 10842048
methyl (2S,3S,4S,5R,6S)-6-[4-[bis(2-chloroethyl)carbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 101047699
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 129152393
[4-[(3S,4S)-6-acetyl-3,4,5-trimethyloxan-2-yl]oxy-3-nitrophenyl]methyl N-[(deuterioamino)methyl]-N-[2-(dimethylamino)ethyl]carbamate
CID 122631656
2-[(2S,3R,4S,5S,6S)-3,5-bis(carboxymethyl)-2-[4-[[chloromethyl(ethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
CID 175033122
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 170180708
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 163851383

Frequently Asked Questions

What is the IUPAC name of methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate (CID 163813539) is methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate is COC(=O)C1O[C@H](Oc2ccc(COC(=O)N(CCN(C)C)COCCc3ccccc3)cc2[N+](=O)[O-])C(OC(C)=O)[C@@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
The InChIKey is NPINNQIVCYFDAW-VSCVHJNGSA-N. The full InChI is InChI=1S/C34H43N3O15/c1-21(38)48-28-29(49-22(2)39)31(50-23(3)40)33(52-30(28)32(41)45-6)51-27-13-12-25(18-26(27)37(43)44)19-47-34(42)36(16-15-35(4)5)20-46-17-14-24-10-8-7-9-11-24/h7-13,18,28-31,33H,14-17,19-20H2,1-6H3/t28?,29-,30?,31?,33-/m0/s1.
What are the key properties of methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate has a molecular weight of 733.72 g/mol, XLogP of 2.38, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,6R)-3,4,5-triacetyloxy-6-[4-[[2-(dimethylamino)ethyl-(2-phenylethoxymethyl)carbamoyl]oxymethyl]-2-nitrophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 163813539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).