benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate

C39H42BrN3O11 — CID 134971102

IUPACbenzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate
SMILESCOc1cc(C(=O)O[C@H](C(=O)N/C(C(=O)NCC(C)=O)=C(/Br)[C@@H](OC(C)=O)[C@H](C)[C@@H]2CN2C(=O)OCc2ccccc2)[C@]2(C)CO2)c2cccc(C)c2c1
InChIInChI=1S/C39H42BrN3O11/c1-21-11-10-14-27-28(21)15-26(50-6)16-29(27)37(48)54-34(39(5)20-52-39)36(47)42-32(35(46)41-17-22(2)44)31(40)33(53-24(4)45)23(3)30-18-43(30)38(49)51-19-25-12-8-7-9-13-25/h7-16,23,30,33-34H,17-20H2,1-6H3,(H,41,46)(H,42,47)/b32-31+/t23-,30+,33+,34-,39+,43?/m1/s1
InChIKeyYSAPOODORBEJHA-LJVARYDRSA-N
MW808.68 g/mol
LogP4.49
Rot. Bonds15

About benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate

benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate (PubChem CID 134971102) has the molecular formula C39H42BrN3O11 and a molecular weight of 808.68 g/mol. Its IUPAC name is benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate
PubChem CID134971102
Molecular FormulaC39H42BrN3O11
Molecular Weight808.68 g/mol
Exact Mass807.20
IUPAC Namebenzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate
SMILESCOc1cc(C(=O)O[C@H](C(=O)N/C(C(=O)NCC(C)=O)=C(/Br)[C@@H](OC(C)=O)[C@H](C)[C@@H]2CN2C(=O)OCc2ccccc2)[C@]2(C)CO2)c2cccc(C)c2c1
InChIInChI=1S/C39H42BrN3O11/c1-21-11-10-14-27-28(21)15-26(50-6)16-29(27)37(48)54-34(39(5)20-52-39)36(47)42-32(35(46)41-17-22(2)44)31(40)33(53-24(4)45)23(3)30-18-43(30)38(49)51-19-25-12-8-7-9-13-25/h7-16,23,30,33-34H,17-20H2,1-6H3,(H,41,46)(H,42,47)/b32-31+/t23-,30+,33+,34-,39+,43?/m1/s1
InChIKeyYSAPOODORBEJHA-LJVARYDRSA-N
XLogP4.49
TPSA178.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.68
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate with MolForge

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Related Compounds

[(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 101441701
[(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 23628897
[(1S)-2-[[(1E)-2-ethoxy-1-[(5R)-5-(hydroxymethyl)pyrrolidin-2-ylidene]-2-oxoethyl]amino]-1-(2-methyloxiran-2-yl)-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 101080724
[(1S)-2-[[(1E)-1-[(5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-ylidene]-2-ethoxy-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 11735311
(2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid
CID 101352654
benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 11530984
benzyl (2S,3S,4R)-3,4-diacetyloxy-2-(4-ethoxycarbonyl-5-methylfuran-2-yl)pyrrolidine-1-carboxylate
CID 101195349
1-O-benzyl 3-O-methyl (3R,6S)-6-(1-hydroxyethyl)piperidine-1,3-dicarboxylate
CID 86727705
(2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid
CID 118109484
9H-fluoren-9-ylmethyl (2S)-2-[(E,1R,2S)-4-acetamido-2-acetyloxy-3-bromo-1-hydroxy-5-methoxy-5-oxopent-3-enyl]aziridine-1-carboxylate
CID 101041880
benzyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 19783758
[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl] morpholine-4-carboxylate
CID 57046611

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate (CID 134971102) is benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate is COc1cc(C(=O)O[C@H](C(=O)N/C(C(=O)NCC(C)=O)=C(/Br)[C@@H](OC(C)=O)[C@H](C)[C@@H]2CN2C(=O)OCc2ccccc2)[C@]2(C)CO2)c2cccc(C)c2c1.
What is the InChIKey of benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate?
The InChIKey is YSAPOODORBEJHA-LJVARYDRSA-N. The full InChI is InChI=1S/C39H42BrN3O11/c1-21-11-10-14-27-28(21)15-26(50-6)16-29(27)37(48)54-34(39(5)20-52-39)36(47)42-32(35(46)41-17-22(2)44)31(40)33(53-24(4)45)23(3)30-18-43(30)38(49)51-19-25-12-8-7-9-13-25/h7-16,23,30,33-34H,17-20H2,1-6H3,(H,41,46)(H,42,47)/b32-31+/t23-,30+,33+,34-,39+,43?/m1/s1.
What are the key properties of benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate?
benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate has a molecular weight of 808.68 g/mol, XLogP of 4.49, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate is sourced from PubChem (CID 134971102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).