[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate

C34H43N5O18 — CID 71027421

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc(COC(=O)NCC(CNC(=O)OC(C)(C)C)OC(=O)n3ccnc3)cc2[N+](=O)[O-])[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C34H43N5O18/c1-18(40)49-16-26-27(51-19(2)41)28(52-20(3)42)29(53-21(4)43)30(56-26)55-25-9-8-22(12-24(25)39(47)48)15-50-31(44)36-13-23(14-37-32(45)57-34(5,6)7)54-33(46)38-11-10-35-17-38/h8-12,17,23,26-30H,13-16H2,1-7H3,(H,36,44)(H,37,45)/t23?,26?,27-,28?,29-,30+/m0/s1
InChIKeyMSAVAMWTXDQVLV-SBELWZQKSA-N
MW809.73 g/mol
LogP2.06
Rot. Bonds15

About [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate

[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate (PubChem CID 71027421) has the molecular formula C34H43N5O18 and a molecular weight of 809.73 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate
PubChem CID71027421
Molecular FormulaC34H43N5O18
Molecular Weight809.73 g/mol
Exact Mass809.26
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc(COC(=O)NCC(CNC(=O)OC(C)(C)C)OC(=O)n3ccnc3)cc2[N+](=O)[O-])[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C34H43N5O18/c1-18(40)49-16-26-27(51-19(2)41)28(52-20(3)42)29(53-21(4)43)30(56-26)55-25-9-8-22(12-24(25)39(47)48)15-50-31(44)36-13-23(14-37-32(45)57-34(5,6)7)54-33(46)38-11-10-35-17-38/h8-12,17,23,26-30H,13-16H2,1-7H3,(H,36,44)(H,37,45)/t23?,26?,27-,28?,29-,30+/m0/s1
InChIKeyMSAVAMWTXDQVLV-SBELWZQKSA-N
XLogP2.06
TPSA287.58 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.73
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

[4-[(2S,3S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl imidazole-1-carboxylate
CID 71027414
3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 71262566
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
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)-3,4,5-triacetyloxy-6-[4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 11061121
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
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate
CID 134392338
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
CID 130452325
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-imidazol-1-ylsulfonyloxyphenoxy)oxan-2-yl]methyl acetate
CID 137402586
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate (CID 71027421) is [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate is CC(=O)OCC1O[C@@H](Oc2ccc(COC(=O)NCC(CNC(=O)OC(C)(C)C)OC(=O)n3ccnc3)cc2[N+](=O)[O-])[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate?
The InChIKey is MSAVAMWTXDQVLV-SBELWZQKSA-N. The full InChI is InChI=1S/C34H43N5O18/c1-18(40)49-16-26-27(51-19(2)41)28(52-20(3)42)29(53-21(4)43)30(56-26)55-25-9-8-22(12-24(25)39(47)48)15-50-31(44)36-13-23(14-37-32(45)57-34(5,6)7)54-33(46)38-11-10-35-17-38/h8-12,17,23,26-30H,13-16H2,1-7H3,(H,36,44)(H,37,45)/t23?,26?,27-,28?,29-,30+/m0/s1.
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate?
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate has a molecular weight of 809.73 g/mol, XLogP of 2.06, 15 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-nitro-4-[(2S,3S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]propan-2-yl] imidazole-1-carboxylate is sourced from PubChem (CID 71027421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).