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

C62H67N7O14 — CID 158994998

IUPACmethyl (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
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)Nc3cccc(C(=O)N4CCC(CCCCNc5c(Nc6ccncc6)c(=O)c5=O)CC4)c3)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C62H67N7O14/c1-36-37(2)60(83-57(59(75)78-4)56(36)81-38(3)70)82-50-20-19-40(32-49(50)68-51(71)23-29-65-61(76)80-35-48-46-17-7-5-15-44(46)45-16-6-8-18-47(45)48)34-79-62(77)67-43-14-11-13-41(33-43)58(74)69-30-24-39(25-31-69)12-9-10-26-64-52-53(55(73)54(52)72)66-42-21-27-63-28-22-42/h5-8,11,13-22,27-28,32-33,36-37,39,48,56-57,60,64H,9-10,12,23-26,29-31,34-35H2,1-4H3,(H,63,66)(H,65,76)(H,67,77)(H,68,71)/t36-,37-,56+,57+,60-/m1/s1
InChIKeyJQQBGZGOSXDECR-MATWIJGOSA-N
MW1134.25 g/mol
LogP8.65
Rot. Bonds22

About 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

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 (PubChem CID 158994998) has the molecular formula C62H67N7O14 and a molecular weight of 1134.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID158994998
Molecular FormulaC62H67N7O14
Molecular Weight1134.25 g/mol
Exact Mass1133.47
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)Nc3cccc(C(=O)N4CCC(CCCCNc5c(Nc6ccncc6)c(=O)c5=O)CC4)c3)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C62H67N7O14/c1-36-37(2)60(83-57(59(75)78-4)56(36)81-38(3)70)82-50-20-19-40(32-49(50)68-51(71)23-29-65-61(76)80-35-48-46-17-7-5-15-44(46)45-16-6-8-18-47(45)48)34-79-62(77)67-43-14-11-13-41(33-43)58(74)69-30-24-39(25-31-69)12-9-10-26-64-52-53(55(73)54(52)72)66-42-21-27-63-28-22-42/h5-8,11,13-22,27-28,32-33,36-37,39,48,56-57,60,64H,9-10,12,23-26,29-31,34-35H2,1-4H3,(H,63,66)(H,65,76)(H,67,77)(H,68,71)/t36-,37-,56+,57+,60-/m1/s1
InChIKeyJQQBGZGOSXDECR-MATWIJGOSA-N
XLogP8.65
TPSA268.22 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.25
LogP ≤ 58.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[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,3S,4S,5R,6S)-5-acetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-(phosphanyliminophosphanyloxycarbonyloxymethyl)phenoxy]-3,4-dimethyloxane-2-carboxylate
CID 158320920
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
[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
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
[(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
3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid
CID 165101641
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
(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
[4-[[2-butyl-7-methoxycarbonyl-4-[[4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl-[[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methyl]-dimethylazanium
CID 174234478
(2S,3S,4S,5R,6S)-6-[4-(chloromethyl)-2-[3-[[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoylamino]phenoxy]-3,4,5-tris(prop-2-enoxycarbonyloxy)oxane-2-carboxylic acid
CID 170354412

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)Nc3cccc(C(=O)N4CCC(CCCCNc5c(Nc6ccncc6)c(=O)c5=O)CC4)c3)cc2NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C)[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of 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?
The InChIKey is JQQBGZGOSXDECR-MATWIJGOSA-N. The full InChI is InChI=1S/C62H67N7O14/c1-36-37(2)60(83-57(59(75)78-4)56(36)81-38(3)70)82-50-20-19-40(32-49(50)68-51(71)23-29-65-61(76)80-35-48-46-17-7-5-15-44(46)45-16-6-8-18-47(45)48)34-79-62(77)67-43-14-11-13-41(33-43)58(74)69-30-24-39(25-31-69)12-9-10-26-64-52-53(55(73)54(52)72)66-42-21-27-63-28-22-42/h5-8,11,13-22,27-28,32-33,36-37,39,48,56-57,60,64H,9-10,12,23-26,29-31,34-35H2,1-4H3,(H,63,66)(H,65,76)(H,67,77)(H,68,71)/t36-,37-,56+,57+,60-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1134.25 g/mol, XLogP of 8.65, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158994998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).