methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate

C52H56N4O18 — CID 175266940

IUPACmethyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](CCc2cc(NC(=O)C(C)NC(=O)C(NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)ccc2COC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C52H56N4O18/c1-27(2)43(55-51(63)68-26-41-39-14-10-8-12-37(39)38-13-9-11-15-40(38)41)49(61)53-28(3)48(60)54-34-18-16-33(25-69-52(64)73-36-21-19-35(20-22-36)56(65)66)32(24-34)17-23-42-44(70-29(4)57)45(71-30(5)58)46(72-31(6)59)47(74-42)50(62)67-7/h8-16,18-22,24,27-28,41-47H,17,23,25-26H2,1-7H3,(H,53,61)(H,54,60)(H,55,63)/t28?,42-,43?,44-,45+,46-,47?/m0/s1
InChIKeyQZMREKWKAGGTDA-QQUPBNOSSA-N
MW1025.03 g/mol
LogP5.99
Rot. Bonds19

About methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate

methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate (PubChem CID 175266940) has the molecular formula C52H56N4O18 and a molecular weight of 1025.03 g/mol. Its IUPAC name is methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate
PubChem CID175266940
Molecular FormulaC52H56N4O18
Molecular Weight1025.03 g/mol
Exact Mass1024.36
IUPAC Namemethyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](CCc2cc(NC(=O)C(C)NC(=O)C(NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)ccc2COC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C52H56N4O18/c1-27(2)43(55-51(63)68-26-41-39-14-10-8-12-37(39)38-13-9-11-15-40(38)41)49(61)53-28(3)48(60)54-34-18-16-33(25-69-52(64)73-36-21-19-35(20-22-36)56(65)66)32(24-34)17-23-42-44(70-29(4)57)45(71-30(5)58)46(72-31(6)59)47(74-42)50(62)67-7/h8-16,18-22,24,27-28,41-47H,17,23,25-26H2,1-7H3,(H,53,61)(H,54,60)(H,55,63)/t28?,42-,43?,44-,45+,46-,47?/m0/s1
InChIKeyQZMREKWKAGGTDA-QQUPBNOSSA-N
XLogP5.99
TPSA289.63 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.03
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-(bromomethyl)-5-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]ethyl]oxane-2-carboxylate
CID 162768319
2-[5-[[5-(carbamoylamino)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethanesulfonic acid
CID 175415142
[5-[3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] hexanoate
CID 175367797
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
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
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 134838961
5-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[(4-nitrophenoxy)carbonyloxymethyl]benzenesulfonic acid
CID 155320317
(4-nitrophenyl) (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 175881228
[4-[[(2S,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 160954158
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)-3-methylanilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155321132
5-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-(hydroxymethyl)phenyl]-2-methylpentanoic acid
CID 175426773

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate?
The IUPAC name of methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate (CID 175266940) is methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate?
The canonical SMILES for methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate is COC(=O)C1O[C@@H](CCc2cc(NC(=O)C(C)NC(=O)C(NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)ccc2COC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate?
The InChIKey is QZMREKWKAGGTDA-QQUPBNOSSA-N. The full InChI is InChI=1S/C52H56N4O18/c1-27(2)43(55-51(63)68-26-41-39-14-10-8-12-37(39)38-13-9-11-15-40(38)41)49(61)53-28(3)48(60)54-34-18-16-33(25-69-52(64)73-36-21-19-35(20-22-36)56(65)66)32(24-34)17-23-42-44(70-29(4)57)45(71-30(5)58)46(72-31(6)59)47(74-42)50(62)67-7/h8-16,18-22,24,27-28,41-47H,17,23,25-26H2,1-7H3,(H,53,61)(H,54,60)(H,55,63)/t28?,42-,43?,44-,45+,46-,47?/m0/s1.
What are the key properties of methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate?
methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate has a molecular weight of 1025.03 g/mol, XLogP of 5.99, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[5-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoylamino]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]ethyl]oxane-2-carboxylate is sourced from PubChem (CID 175266940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).