methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate

C37H41N3O12P2 — CID 158320920

IUPACmethyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)O/P=N/P)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C37H41N3O12P2/c1-20-21(2)33(49-22(3)41)35(51-32(20)34(43)46-4)50-30-14-13-23(18-48-37(45)52-54-40-53)17-29(30)39-31(42)15-16-38-36(44)47-19-28-26-11-7-5-9-24(26)25-10-6-8-12-27(25)28/h5-14,17,20-21,28,32-33,35H,15-16,18-19,53H2,1-4H3,(H,38,44)(H,39,42)/t20-,21-,32-,33+,35+/m0/s1
InChIKeyUEUFKEYPBXXUIU-XFOLNLJDSA-N
MW781.69 g/mol
LogP6.52
Rot. Bonds13

About methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate (PubChem CID 158320920) has the molecular formula C37H41N3O12P2 and a molecular weight of 781.69 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate
PubChem CID158320920
Molecular FormulaC37H41N3O12P2
Molecular Weight781.69 g/mol
Exact Mass781.22
IUPAC Namemethyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)O/P=N/P)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C37H41N3O12P2/c1-20-21(2)33(49-22(3)41)35(51-32(20)34(43)46-4)50-30-14-13-23(18-48-37(45)52-54-40-53)17-29(30)39-31(42)15-16-38-36(44)47-19-28-26-11-7-5-9-24(26)25-10-6-8-12-27(25)28/h5-14,17,20-21,28,32-33,35H,15-16,18-19,53H2,1-4H3,(H,38,44)(H,39,42)/t20-,21-,32-,33+,35+/m0/s1
InChIKeyUEUFKEYPBXXUIU-XFOLNLJDSA-N
XLogP6.52
TPSA186.38 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.69
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-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 (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,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
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
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 (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
(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
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,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 155012685
[(2S,3S,4S,5R,6S)-2-acetyl-5-acetyloxy-6-[4-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,20-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaen-14-yl]methylcarbamoyloxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3-methyloxan-4-yl] acetate
CID 170411375
[4-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-3-(butanoylamino)phenyl]methyl 1,2,4-triazole-1-carboxylate
CID 175625631

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate?
The IUPAC name of 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) is methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)O/P=N/P)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate?
The InChIKey is UEUFKEYPBXXUIU-XFOLNLJDSA-N. The full InChI is InChI=1S/C37H41N3O12P2/c1-20-21(2)33(49-22(3)41)35(51-32(20)34(43)46-4)50-30-14-13-23(18-48-37(45)52-54-40-53)17-29(30)39-31(42)15-16-38-36(44)47-19-28-26-11-7-5-9-24(26)25-10-6-8-12-27(25)28/h5-14,17,20-21,28,32-33,35H,15-16,18-19,53H2,1-4H3,(H,38,44)(H,39,42)/t20-,21-,32-,33+,35+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate has a molecular weight of 781.69 g/mol, XLogP of 6.52, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate is sourced from PubChem (CID 158320920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).