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

C45H43N3O18 — CID 129079935

IUPACmethyl (2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C45H43N3O18/c1-24(49)61-38-39(62-25(2)50)41(63-26(3)51)43(66-40(38)42(53)58-4)65-36-18-13-27(22-60-45(55)64-29-16-14-28(15-17-29)48(56)57)21-35(36)47-37(52)19-20-46-44(54)59-23-34-32-11-7-5-9-30(32)31-10-6-8-12-33(31)34/h5-18,21,34,38-41,43H,19-20,22-23H2,1-4H3,(H,46,54)(H,47,52)/t38-,39-,40-,41+,43?/m1/s1
InChIKeyDMGQNZOORDYDEZ-HQVKCWPZSA-N
MW913.84 g/mol
LogP5.25
Rot. Bonds16

About 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

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 (PubChem CID 129079935) has the molecular formula C45H43N3O18 and a molecular weight of 913.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
PubChem CID129079935
Molecular FormulaC45H43N3O18
Molecular Weight913.84 g/mol
Exact Mass913.25
IUPAC Namemethyl (2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C45H43N3O18/c1-24(49)61-38-39(62-25(2)50)41(63-26(3)51)43(66-40(38)42(53)58-4)65-36-18-13-27(22-60-45(55)64-29-16-14-28(15-17-29)48(56)57)21-35(36)47-37(52)19-20-46-44(54)59-23-34-32-11-7-5-9-30(32)31-10-6-8-12-33(31)34/h5-18,21,34,38-41,43H,19-20,22-23H2,1-4H3,(H,46,54)(H,47,52)/t38-,39-,40-,41+,43?/m1/s1
InChIKeyDMGQNZOORDYDEZ-HQVKCWPZSA-N
XLogP5.25
TPSA269.76 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.84
LogP ≤ 55.25
H-Bond Donors ≤ 52
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 (2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate with MolForge

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Related Compounds

methyl 3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 72569808
2-[(3S,4R,5R,6R)-3,5-bis(carboxymethyl)-2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-6-methoxycarbonyloxan-4-yl]acetic acid
CID 129073262
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-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 121386858
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(4-azidobutanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 121451492
[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,4S,6S)-4-acetyloxy-6-[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 162745250
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
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyl]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxan-2-yl]methyl acetate
CID 168986468
(6aS)-3-[5-[[(6aS)-6-hydroxy-8-(4-methoxyphenyl)-2-methyl-11-oxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-6-hydroxy-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aS)-3-[5-[[(6aS)-8-(4-methoxyphenyl)-2-methyl-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-8-[4-(aminomethyl)phenyl]-2-methoxy-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;methyl (3S,4S,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]-3,4-dimethyloxane-2-carboxylate
CID 159117386
bis(4-nitrophenyl) carbonate;9H-fluoren-9-ylmethyl N-(3-chloro-3-oxopropyl)carbamate;(5-formyl-2-hydroxyphenyl)-oxidoazanium;[5-formyl-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium;[5-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]-oxidoazanium;[(2R,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate;[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-amino-4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate;[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate;trihydrate
CID 159988286
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 154661182

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1OC(Oc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of 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?
The InChIKey is DMGQNZOORDYDEZ-HQVKCWPZSA-N. The full InChI is InChI=1S/C45H43N3O18/c1-24(49)61-38-39(62-25(2)50)41(63-26(3)51)43(66-40(38)42(53)58-4)65-36-18-13-27(22-60-45(55)64-29-16-14-28(15-17-29)48(56)57)21-35(36)47-37(52)19-20-46-44(54)59-23-34-32-11-7-5-9-30(32)31-10-6-8-12-33(31)34/h5-18,21,34,38-41,43H,19-20,22-23H2,1-4H3,(H,46,54)(H,47,52)/t38-,39-,40-,41+,43?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 913.84 g/mol, XLogP of 5.25, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129079935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).